(C10H28N4)[Ga6(OH)2(PO4)2(HPO4)4(C2O4)3].3.5H2O Preparation, Crystal Structure, NMR Spectroscopy, and Thermal Stability of a Novel Gallium Phosphatooxalate with pendant Oxalate ligands
Choi, C; Anokhina, E V; Taullelle, F; Zhao, Y; Lachgar, A; Chemistry of Materials  (2002) –; doi:

data_4000194
_publ_section_title
;
(C10H28N4)[Ga6(OH)2(PO4)2(HPO4)4(C2O4)3].3.5H2O Preparation,
Crystal Structure, NMR Spectroscopy, and Thermal Stability of
a Novel Gallium Phosphatooxalate with pendant Oxalate ligands
;
_journal_name_full               'Chemistry of Materials'
_journal_year                    2002
_chemical_formula_structural     'C8 H20.50 Ga3 N2 O20.75 P3'
_chemical_formula_sum            'C16 H41 Ga6 N4 O41.5 P6'
_chemical_formula_weight         778.83
_chemical_name_systematic        'Gallium Phosphatooxalate'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                73.988(9)
_cell_angle_beta                 79.199(7)
_cell_angle_gamma                78.775(7)
_cell_formula_units_Z            2
_cell_length_a                   9.0220(7)
_cell_length_b                   9.1864(9)
_cell_length_c                   13.4912(9)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    228(2)
_cell_measurement_theta_max      12.90
_cell_measurement_theta_min      3.82
_cell_volume                     1043.55(15)
_diffrn_ambient_temperature      228(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7155
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count 297
_diffrn_standards_interval_time  ?
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.5793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             773
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+1.3168P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                4981
_reflns_number_total             6075
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4000194