Transformation of various multicenter bondings within bicapped-square antiprismatic motifs: <i>Z</i>-rearrangement.
Bakardjiev, Mario; Holub, Josef; R°užičková, Zdeňka; R°užička, Aleš; Fanfrlík, Jindřich; Štíbr, Bohumil; McKee, Michael L.; Hnyk, Drahomír; Dalton transactions (Cambridge, England : 2003) 50 (2021) 12098–12106; doi:10.1039/d0dt04225k

data_7706648
_publ_section_title
;
 Transformation of various multicenter bondings within bicapped-square
 antiprismatic motifs: <i>Z</i>-rearrangement.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12098
_journal_page_last               12106
_journal_paper_doi               10.1039/d0dt04225k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C3 H11 B8 Cl'
_chemical_formula_weight         169.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-08-17 deposited with the CCDC.	2021-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.105(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7723(15)
_cell_length_b                   11.348(2)
_cell_length_c                   10.801(2)
_cell_measurement_reflns_used    7141
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.60
_cell_volume                     952.6(3)
_computing_cell_refinement       'APEX3 v2016.9-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       '\f and \w scans to fill the Ewald sphere'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0906
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11140
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.603
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.324
_exptl_absorpt_correction_T_max  0.9143
_exptl_absorpt_correction_T_min  0.5925
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.401
_exptl_crystal_size_mid          0.381
_exptl_crystal_size_min          0.258
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.456
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 1014 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.139
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0939
_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^)+3.5221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2120
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                3097
_reflns_number_total             3595
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04225k3.cif
_cod_data_source_block           jhl190516Cl1_7
_cod_depositor_comments
'Adding full bibliography for 7706647--7706648.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7706648
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.921
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.648
;
_shelx_res_checksum              5699