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_7706647
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   7.3139(7)
_cell_measurement_reflns_used    2901
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.19
_cell_volume                     941.11(16)
_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    'SHELXL-2017/1 (Sheldrick, 2017)'
_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 0.987
_diffrn_measured_fraction_theta_max 0.988
_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  0.0438
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7267
_diffrn_reflns_point_group_measured_fraction_full 0.987
_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         3.804
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.328
_exptl_absorpt_correction_T_max  0.9420
_exptl_absorpt_correction_T_min  0.8090
_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    1.193
_exptl_crystal_description       stick
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_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.184
_exptl_crystal_size_min          0.160
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_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         967
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0470P)^2^+0.4635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                815
_reflns_number_total             967
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt04225k3.cif
_cod_data_source_block           jhl190401Cl1_6
_cod_depositor_comments
'Adding full bibliography for 7706647--7706648.cif.'
_cod_database_code               7706647
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.875
_shelx_estimated_absorpt_t_max   0.949
_exptl_absorpt_special_details
;
The ratio of minimum to maximum
apparent transmission was 0.856
;
_shelx_res_checksum              68228