BaLiZn3(BO3)3: a new member of the KBe2BO3F2 family possessing dense BO3 triangles and the smallest interlayer distance
Chen, Yanna; Zhang, Min; Pan, Shilie; New Journal of Chemistry 42 (2018) 12365–; doi:10.1039/C8NJ02623H

data_7057546
_publ_section_title
;
 BaLiZn3(BO3)3: a new member of the KBe2BO3F2 family possessing dense BO3
 triangles and the smallest interlayer distance
;
_journal_issue                   15
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              12365
_journal_paper_doi               10.1039/C8NJ02623H
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '0.5(B6 Ba2 Li2 O18 Zn6)'
_chemical_formula_sum            'B3 Ba Li O9 Zn3'
_chemical_formula_weight         516.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_creation_date             2018-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-23 deposited with the CCDC.
2018-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.968(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.583(4)
_cell_length_b                   4.933(3)
_cell_length_c                   12.340(8)
_cell_measurement_reflns_used    1158
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.09
_cell_volume                     400.7(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2274
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.536
_diffrn_reflns_theta_min         3.095
_exptl_absorpt_coefficient_mu    13.749
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1201 before and 0.0342 after correction. The Ratio of minimum to maximum transmission is 0.6656. The \l/2 correction factor is 0.0015.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    4.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.743
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         922
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+2.7593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                841
_reflns_number_total             922
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02623h2.cif
_cod_data_source_block           11111
_cod_depositor_comments          'Adding full bibliography for 7057546.cif.'
_cod_database_code               7057546
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.289
_shelx_estimated_absorpt_t_min   0.154
_olex2_refinement_description
;
1. Shared sites
{Zn2, Li1}
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Zn2) = Uanis(Li1)
3. Others
 Fixed Sof: Zn2(0.5) Li1(0.5)
;
_olex2_submission_special_instructions 'No special instructions were received'