Ba2Zn2B6O13: Coplanar [B2O5] in Unnoted U-Shaped [B6O13] Groups Achieving Large Birefringence
Zhang, Rui; Su, Xin; Zhang, Jie; Wen, Dulin; Huang, Yi-Neng; Chemical Communications  (2022) –; doi:10.1039/D2CC03529D

data_7130544
_publ_section_title
;
 Ba2Zn2B6O13: Coplanar [B2O5] in Unnoted U-Shaped [B6O13] Groups Achieving
 Large Birefringence
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03529D
_journal_year                    2022
_chemical_formula_moiety         'B6 Ba2 O13 Zn2'
_chemical_formula_sum            'B6 Ba2 O13 Zn2'
_chemical_formula_weight         678.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-04-02
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                93.645(2)
_cell_angle_beta                 99.323(2)
_cell_angle_gamma                119.262(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9742(4)
_cell_length_b                   7.0347(4)
_cell_length_c                   13.2993(8)
_cell_measurement_reflns_used    1186
_cell_measurement_temperature    300.0
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.37
_cell_volume                     553.93(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20701
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.57
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.367
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.067
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_refine_diff_density_max         1.581
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.289
_refine_ls_extinction_coef       0.0086(7)
_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   1.040
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0250
_refine_ls_R_factor_gt           0.0240
_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^)+(0.0551P)^2^+1.7078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                2426
_reflns_number_total             2529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2cc03529d2.cif
_cod_data_source_block           002002
_cod_original_cell_volume        553.92(6)
_cod_database_code               7130544
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'