The layered gallium borophosphate Ga[B~2~P~2~O~7~(OH)~5~] refined from X-ray powder data
Shao-Yu Mao; Jin-Xiao Mi; Liev G. Akselrud; Ya-Xi Huang; Jing-Tai Zhao; Rüdiger Kniep; Acta Crystallographica Section E 60 (2004) i149–i151; doi:10.1107/S1600536804029150

data_2204814
_publ_section_title
;
 The layered gallium borophosphate Ga[B~2~P~2~O~7~(OH)~5~] refined from
 X-ray powder data
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i149
_journal_page_last               i151
_journal_paper_doi               10.1107/S1600536804029150
_journal_volume                  60
_journal_year                    2004
_chemical_formula_analytical     'Ga[B1.88 P1.97 H5.36 Ox]'
_chemical_formula_iupac          'Ga [B2 P2 O7 (O H)5]'
_chemical_formula_moiety         'B2 Ga H5 O12 P2'
_chemical_formula_structural     'Ga [B2 P2 O7 (O H)5]'
_chemical_formula_sum            'B2 Ga H5 O12 P2'
_chemical_formula_weight         350.32
_chemical_name_common            'Gallium borophosphate'
_chemical_name_systematic
;gallium
 catena-[monohydrogenborate-dihydrogenborate-bis(monohydrogenphosphate)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_primary     isomor
_audit_creation_method           'CSD2CIF created by WinCSD program.'
_cell_angle_alpha                90
_cell_angle_beta                 109.1570(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.6404(3)
_cell_length_b                   6.70735(8)
_cell_length_c                   6.99525(8)
_cell_measurement_temperature    295
_cell_volume                     781.846(19)
_computing_cell_refinement       'CSD (Akselrud et al., 1989)'
_computing_data_collection       'WinXPOW (Stoe & Cie, 1999)'
_computing_data_reduction        CSD
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1996--2001)'
_computing_publication_material  CSD
_computing_structure_refinement  CSD
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Stoe STADIP'
_diffrn_measurement_method       Debye-Scherrer
_diffrn_radiation_monochromator  Ge(111)
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            396
_diffrn_reflns_theta_max         49.5
_diffrn_reflns_theta_min         10.6
_exptl_absorpt_coefficient_mu    9.559
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.976
_exptl_crystal_F_000             688
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     36
_refine_ls_number_reflns         397
_refine_ls_R_factor_all          0.033
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      calc
_reflns_number_total             396
_cod_data_source_file            wm6038.cif
_cod_data_source_block           I
_cod_original_cell_volume        781.85(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2204814