Ba2(BO3)1-x(CO3)xCl1+x: A Mixed Borate and Carbonate Chloride Crystallized from High-Temperature Solution
Jing Zhao; R. K. Li; Inorganic Chemistry 51 (2012) 4568–4571; doi:10.1021/ic3005135

data_4329009
_publ_section_title
;
 Ba2(BO3)1-x(CO3)xCl1+x: A Mixed Borate and Carbonate Chloride
 Crystallized from High-Temperature Solution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4568
_journal_page_last               4571
_journal_paper_doi               10.1021/ic3005135
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C0.1 B0.9 Ba2 Cl1.1 O3'
_chemical_formula_weight         372.60
_space_group_IT_number           164
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-10-30 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   5.4708(8)
_cell_length_b                   5.4708(8)
_cell_length_c                   10.640(2)
_cell_measurement_reflns_used    1100
_cell_measurement_temperature    153.1500
_cell_measurement_theta_max      30.8833
_cell_measurement_theta_min      3.8303
_cell_volume                     275.79(8)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Saturn724+ (4x4 bin mode)
;
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3151
_diffrn_reflns_theta_full        30.88
_diffrn_reflns_theta_max         30.88
_diffrn_reflns_theta_min         3.83
_diffrn_standards_number         377
_exptl_absorpt_coefficient_mu    14.614
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.498
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    4.487
_exptl_crystal_description       Block
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.1330
_exptl_crystal_size_mid          0.1120
_exptl_crystal_size_min          0.0820
_refine_diff_density_max         2.150
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.189
_refine_ls_extinction_coef       0.0154(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         377
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0073P)^2^+1.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0401
_reflns_number_gt                367
_reflns_number_total             377
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3005135_si_001.cif
_cod_data_source_block           Ba2(BO3)1-x(CO3)xCl1+x
_cod_original_cell_volume        275.78(8)
_cod_original_formula_sum        'C0.10 B0.90 Ba2 Cl1.10 O3'
_cod_database_code               4329009