Ba~2~GaH(P~2~O~7~)~2~
Kuei-Fang Hsu; Sue-Lein Wang; Acta Crystallographica Section C 55 (1999) 1400–1401; doi:10.1107/S0108270199007568

data_2008986
_publ_section_title
;
 Ba~2~GaH(P~2~O~7~)~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1400
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270199007568
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'Ba2 Ga H (P2 O7)2'
_chemical_formula_sum            'Ba2 Ga H O14 P4'
_chemical_formula_weight         693.29
_chemical_name_systematic
;
barium gallium hydrogen diphosphate (2/1/1/2)
;
_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_type_scat_source           'SHELXS86 (Sheldrick, 1990)'
_cell_angle_alpha                108.2310(10)
_cell_angle_beta                 97.3840(10)
_cell_angle_gamma                105.2360(10)
_cell_formula_units_Z            1
_cell_length_a                   4.78300(10)
_cell_length_b                   7.5624(2)
_cell_length_c                   8.5690(2)
_cell_measurement_reflns_used    2755
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.57
_cell_volume                     276.431(12)
_computing_cell_refinement       'SMART (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Siemens, 1994)'
_diffrn_measurement_device       'Siemens SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2917
_diffrn_reflns_theta_max         28.71
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    10.128
_exptl_absorpt_correction_T_max  0.304
_exptl_absorpt_correction_T_min  0.163
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.165
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabular
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.77
_refine_diff_density_min         -1.09
_refine_ls_extinction_coef       '\c = 0.161'
_refine_ls_extinction_method
'Fo^*^ = kFo[1 + 0.001\cFc^2^\l^3^/sin(2\q)]^-1/4^'
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1283
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0155P)^2^+0.6777P], where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.047
_reflns_number_gt                1283
_reflns_number_total             1313
_reflns_threshold_expression     Fo^2^>3\s(Fo^2^)
_cod_data_source_file            ta1242.cif
_cod_data_source_block           ta1242
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        276.43(2)
_cod_original_formula_sum        'H1 Ba2 Ga1 O14 P4'
_cod_database_code               2008986