Anionic Gallium Phosphate Double Four-Ring Units Containing Occluded Oxygen
David S. Wragg; Russell E. Morris; Journal of the American Chemical Society 122 (2000) 11246–11247; doi:10.1021/ja0055209

data_4116238
_publ_section_title
;
 Anionic Gallium Phosphate Double Four-Ring Units Containing Occluded
 Oxygen
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11246
_journal_page_last               11247
_journal_paper_doi               10.1021/ja0055209
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C12 H20 Ga4 N2 O21 P4'
_chemical_formula_weight         931.06
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           121
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 2'
_symmetry_space_group_name_H-M   'I -4 2 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2000-08-11T13:54:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.016(3)
_cell_length_b                   13.016(3)
_cell_length_c                   7.356(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1246.2(8)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            562
_diffrn_reflns_theta_max         60.14
_diffrn_reflns_theta_min         4.8
_exptl_absorpt_coefficient_mu    4.181
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_F_000             458
_refine_diff_density_max         0.589
_refine_diff_density_min         -1.267
_refine_diff_density_rms         0.173
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_gt    1.111
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_restrained_S_gt       1.111
_refine_ls_R_factor_all          0.079
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1584P)^2^+1.7040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1953
_refine_ls_wR_factor_gt          0.1838
_reflns_number_gt                265
_reflns_number_total             302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0055209_s1.cif
_cod_data_source_block           pyr,O-GaPO-4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1584P)^2^+1.7040P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1584P)^2^+1.7040P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2021-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         465.53
_cod_original_formula_units_Z            4
_cod_original_formula_sum        'C6 H10 F0 Ga2 N O10.50 P2'
_cod_database_code               4116238