Discovery of a new bimetallic borate with strong optical anisotropy activated by π-conjugated [B<sub>2</sub>O<sub>5</sub>] units.
Chen, Meihui; Wei, Wei; Zhao, Jiawei; An, Donghai; Chen, Yanna; Dalton transactions (Cambridge, England : 2003) 53 (2024) 8898–8904; doi:10.1039/d4dt01130a

data_7716056
_publ_section_title
;
 Discovery of a new bimetallic borate with strong optical anisotropy
 activated by &#x3c0;-conjugated [B<sub>2</sub>O<sub>5</sub>] units.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8898
_journal_page_last               8904
_journal_paper_doi               10.1039/d4dt01130a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'B6 Cd4 O15 Sr2'
_chemical_formula_sum            'B6 Cd4 O15 Sr2'
_chemical_formula_weight         929.70
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2021-10-10
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-04-17 deposited with the CCDC.	2024-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.154(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6878(11)
_cell_length_b                   5.2551(4)
_cell_length_c                   11.5527(12)
_cell_measurement_reflns_used    927
_cell_measurement_temperature    299.0
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.53
_cell_volume                     648.40(11)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      299.0
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0690
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4541
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_min         1.907
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.697
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1042 before and 0.0645 after correction.
The Ratio of minimum to maximum transmission is 0.7019.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    4.762
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             836
_refine_diff_density_max         1.279
_refine_diff_density_min         -1.557
_refine_diff_density_rms         0.286
_refine_ls_extinction_coef       0.0045(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0504
_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^)+14.7949P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1011
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1229
_reflns_number_total             1455
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt01130a2.cif
_cod_data_source_block           11
_cod_depositor_comments          'Adding full bibliography for 7716056.cif.'
_cod_database_code               7716056
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Others
 Fixed Sof: O7(0.5)
;
_shelx_res_checksum              19762
_olex2_submission_special_instructions 'No special instructions were received'