Ba4(BO3)3(SiO4).Ba3X (X = Cl, Br): new salt-inclusion borosilicate halides as potential deep UV nonlinear optical materials
Xiaoxia Lin; Fangfang Zhang; Shilie Pan; Hongwei Yu; Fangyuan Zhang; Xiaoyu Dong; Shujuan Han; Lingyun Dong; Chunyan Bai; Zheng Wang; Journal of Materials Chemistry C 2 (2014) 4257–4264; doi:10.1039/C4TC00079J

data_7233715
_publ_section_title
;
 Ba4(BO3)3(SiO4).Ba3X (X = Cl, Br): new salt-inclusion borosilicate
 halides as potential deep UV nonlinear optical materials
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4257
_journal_page_last               4264
_journal_paper_doi               10.1039/C4TC00079J
_journal_volume                  2
_journal_year                    2014
_chemical_formula_sum            'B3 Ba7 Br O13 Si'
_chemical_formula_weight         1309.81
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   11.279(3)
_cell_length_b                   11.279(3)
_cell_length_c                   7.324(4)
_cell_measurement_reflns_used    1420
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      4.17
_cell_volume                     806.9(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9456
_diffrn_reflns_theta_full        27.40
_diffrn_reflns_theta_max         27.40
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    19.407
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6755
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    5.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.184
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.046
_refine_diff_density_max         2.031
_refine_diff_density_min         -1.329
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(7)
_refine_ls_extinction_coef       0.0020(2)
_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   1.103
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         677
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+30.7388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0684
_reflns_number_gt                639
_reflns_number_total             677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1000002.cif
_cod_data_source_block           PCOD1000002
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Hexagonal' was changed to
'hexagonal' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P6(3)mc '
_cod_database_code               7233715