A new orthoborate, Sr~3~Ga~3~(BO~3~)~4~O(OH)
Barbier, Jacques; Park, Hyunsoo; Acta Crystallographica Section C 56 (2000) 1057–1058; doi:10.1107/S0108270100009021

data_2011298
_publ_section_title
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 A new orthoborate, Sr~3~Ga~3~(BO~3~)~4~O(OH)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1057
_journal_page_last               1058
_journal_paper_doi               10.1107/S0108270100009021
_journal_volume                  56
_journal_year                    2000
_chemical_formula_analytical     'B4 Ga3 H O14 Sr3'
_chemical_formula_moiety         'Sr3 Ga3 (BO3 )4 O(OH)'
_chemical_formula_structural     'B4 Ga3 H O14 Sr3'
_chemical_formula_sum            'B4 Ga3 H O14 Sr3'
_chemical_formula_weight         740.27
_chemical_name_common            'strontium gallium borate hydroxide'
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.4140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.9084(2)
_cell_length_b                   13.6795(7)
_cell_length_c                   9.0482(4)
_cell_measurement_reflns_used    15160
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      36.37
_cell_measurement_theta_min      2.33
_cell_volume                     585.68(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XTALDRAW (Bartelmehs & Downs, 1997)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector_area_resol_mean 819.2
_diffrn_measurement_device
'Siemens SMART 1K CCD area detector + Siemens P4 diffractometer'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0498
_diffrn_reflns_av_sigmaI/netI    .0420
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15160
_diffrn_reflns_theta_max         36.37
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    20.449
_exptl_absorpt_correction_T_max  .360
_exptl_absorpt_correction_T_min  .161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.198
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .09
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .05
_refine_diff_density_max         .998
_refine_diff_density_min         -1.852
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2835
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          .0534
_refine_ls_R_factor_gt           .0348
_refine_ls_shift/esd_mean        .001
_refine_ls_shift/su_max          .040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc  w = 1/[\s^2^(Fo^2^)+(0.0425P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .0804
_refine_ls_wR_factor_ref         .0735
_reflns_number_gt                2232
_reflns_number_total             2838
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            br1297.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2011298
_cod_database_fobs_code          2011298