data_Ga_fum 

_chemical_name_systematic                  
; ?
;
_chemical_name_common             'Ga fumarate'
_chemical_formula_moiety          'C4 H3 Ga O5, 4(O)'                
_chemical_formula_analytical      ?
_chemical_formula_sum             'C4 H3 Ga O9'         
_chemical_formula_weight          264.78        
_chemical_melting_point           ?
_chemical_compound_source         ?       # for minerals and 
                                          # natural products

loop_                                      
     _atom_type_symbol                     
     _atom_type_description
     _atom_type_scat_dispersion_real
     _atom_type_scat_dispersion_imag
     _atom_type_scat_source                
     _atom_type_scat_length_neutron       # include if applicable
   ?    ?    ?    ?    ?      ?
   
#==============================================================================

# 6. POWDER SPECIMEN AND CRYSTAL DATA

_space_group_crystal_system            monoclinic    
_space_group_name_H-M_alt    'I2/a'        
_space_group_name_Hall   '-I 2ya'

loop_
	_symmetry_equiv_pos_as_xyz
	 'x, y, z '
	 '-x+1/2, y, -z '
	 '-x, -y, -z '
	 'x+1/2, -y, z '
	 'x+1/2, y+1/2, z+1/2 '
	 '-x, y+1/2, -z+1/2 '
	 '-x+1/2, -y+1/2, -z+1/2 '
	 'x, -y+1/2, z+1/2 '


_cell_length_a 6.8404(10)
_cell_length_b 12.133(2)
_cell_length_c 12.315(2)
_cell_angle_alpha 90
_cell_angle_beta 94.855(17)
_cell_angle_gamma 90
_cell_volume 1018.4(3)
_cell_formula_units_Z             4        
_cell_measurement_temperature     293
_exptl_crystal_density_diffrn     1.7269(5)
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000               520

_cell_special_details
; ?
;




#==============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details
; ?
;

# The following item is used to identify the equipment used to record 
# the powder pattern when the diffractogram was measured at a laboratory 
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location
; ?
;
_pd_calibration_special_details           # description of the method used
                                          # to calibrate the instrument
; ?
;

_diffrn_ambient_temperature       293       
_diffrn_source                    'synchrotron'               

_diffrn_source_type 'Canadian Light Source 08B1-1'
_diffrn_measurement_device_type    'Integrated in MD2 microdiffractometer'
_pd_meas_scan_method   'cont'  # options are 'step', 'cont',
                                          # 'tof', 'fixed' or
                                          # 'disp' (= dispersive)

_pd_meas_special_details
;  ?
;

# The following six items are used for angular dispersive measurements only.

_diffrn_radiation_wavelength      0.6888       
      
   


#==============================================================================

# 8. REFINEMENT DATA

# Use the next field to give any special details about the fitting of the
# powder pattern.


# The next three items are given as text.

_pd_proc_ls_profile_function      'pseudo-Voigt'        
_pd_proc_ls_background_function   'Chebyshev polynomial'


_pd_proc_ls_prof_R_factor         0.038        
_pd_proc_ls_prof_wR_factor        0.055        
_pd_proc_ls_prof_wR_expected      0.030
_refine_ls_R_I_factor             0.014


_refine_ls_matrix_type            full        
_refine_ls_weighting_scheme   'calc'  
_refine_ls_weighting_details      ?
_refine_ls_hydrogen_treatment     mixed                   
_refine_ls_number_parameters      35        
_refine_ls_number_restraints      0        
_refine_ls_number_constraints     15        

# The following item is the same as CHI, the square root of 'CHI squared'
_refine_ls_goodness_of_fit_all    1.80   


# The following four items apply to angular dispersive measurements.
# 2theta minimum, maximum and increment (in degrees) are for the 
# intensities used in the refinement.

_pd_proc_2theta_range_min         2.0        
_pd_proc_2theta_range_max         25.0    
_pd_proc_2theta_range_inc         0.0001   
_pd_proc_wavelength               0.6888     

# Each refinement must be accompanied by a listing of the powder data
# in CIF format. Each listing should be sent as a separate file consisting 
# of one data block containing a single powder profile. The value of 
# _pd_block_diffractogram_id is used to associate each refinement with 
# its corresponding powder profile, since it must match the value
# of _pd_block_id in the file containing the powder data. A template 
# for supplying powder data in CIF format is available by ftp at
# ftp://ftp.iucr.org/pub/rietdataform.cif and an example is given 
# at ftp://ftp.iucr.org/pub/rietdataxmpl.cif.

_pd_block_diffractogram_id        ?  




# The following items are used to identify the programs used.

       
_computing_structure_refinement   'TOPAS Academic 6 (Coelho 2015)'        
_computing_molecular_graphics     ?
_computing_publication_material   ?


#==============================================================================
 
# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ga1 Ga   4 1 0 0.5 1 
O1 O   8 0.929(3) 0.1258(8) 0.5861(8) 1 
H1 H   4 1.25 0.150(2) 0.5 1 
O2 O   8 0.622(3) 0.0916(8) 0.6382(8) 1 
O3 O   4 1.25 0.075(2) 0.5 1 
C1 C   8 0.788(3) 0.1396(8) 0.6458(8) 1 
C2 C   8 0.837(3) 0.2234(8) 0.7301(8) 1 
H2 H   8 0.992(3) 0.2363(8) 0.7552(8) 1 
O4 O   8 -0.067(3) -0.8668(7) 0.009(3) 1 
O5 O   8 0.192(3) -0.5839(8) -0.6679(12) 1 

loop_
      _geom_bond_atom_site_label_1
      _geom_bond_atom_site_label_2
	  _geom_bond_site_symmetry_2
      _geom_bond_distance
      
	  
Ga1	O1	1_555	1.944(11)			
Ga1	O3	1_555	1.937(12)			
Ga1	O2	2_656	2.142(11)			
Ga1	O1	3_756	1.944(11)			
Ga1	O3	3_756	1.937(11)			
Ga1	O2	4_555	2.142(11)			
O1	C1	1_555	1.27(2)			
O2	C1	1_555	1.27(3)			
O3	H1	1_555	0.91(3)			
C1	C2	1_555	1.471(14)			
C2	C2	7_656	1.47(3)			
C2	H2	1_555	1.09(3)

    loop_
    _geom_angle_atom_site_label_1
	_geom_angle_site_symmetry_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
	_geom_angle_site_symmetry_3
    _geom_angle
    
O1	1_555	Ga1	O3	1_555	83.8(8)
O1	1_555	Ga1	O2	2_656	85.8(4)
O1	1_555	Ga1	O1	3_756	180
O1	1_555	Ga1	O3	3_756	96.2(8)
O1	1_555	Ga1	O2	4_555	94.2(4)
O2	2_656	Ga1	O3	1_555	92.3(6)
O1	3_756	Ga1	O3	1_555	96.2(8)
O3	1_555	Ga1	O3	3_756	180
O2	4_555	Ga1	O3	1_555	87.7(6)
O1	3_756	Ga1	O2	2_656	94.2(4)
O2	2_656	Ga1	O3	3_756	87.7(6)
O2	2_656	Ga1	O2	4_555	180
O1	3_756	Ga1	O3	3_756	83.8(8)
O1	3_756	Ga1	O2	4_555	85.8(4)
O2	4_555	Ga1	O3	3_756	92.3(6)
Ga1	1_555	O1	C1	1_555	130.9(11)
Ga1	2_656	O2	C1	1_555	125.5(10)
Ga1	1_555	O3	Ga1	2_756	124.0(13)
Ga1	1_555	O3	H1	1_555	118.0(6)
Ga1	2_756	O3	H1	1_555	118.0(6)
O1	1_555	C1	O2	1_555	127.8(11)
O1	1_555	C1	C2	1_555	111.1(16)
O2	1_555	C1	C2	1_555	121.1(15)
C1	1_555	C2	C2	7_656	113.3(16)
C1	1_555	C2	H2	1_555	117.2(16)
C2	7_656	C2	H2	1_555	129.5(11)


# start Validation Reply Form
_vrf_PLAT430_Ga_fum
;
PROBLEM: Short Inter D...A Contact O4     ..O4      .       2.50 Ang.      
RESPONSE: Water molecules in the MOF pores are dynamically disordered. 
The accuracy of room temperature powder measurement is not sufficient
to accurately characterize positions of guest molecules.
;
# end Validation Reply Form





