An organometallic half-sandwich supramolecular complex {K(18-Crown-6)(η<sup>n</sup>-C<sub>6</sub>H<sub>5</sub>B(C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>)} (n = 1-6) exhibiting a reversible breaking-symmetry phase transition and switchable dielectric behaviour.
Yuan, Guo-Jun; Shao, Dong-Sheng; Yao, Zhi-Yuan; Liu, Wen-Long; Ren, Xiao-Ming; Dalton transactions (Cambridge, England : 2003) 47 (2018) 16835–16839; doi:10.1039/c8dt04060e

data_7047951
_publ_section_title
;
 An organometallic half-sandwich supramolecular complex
 {K(18-Crown-6)(\h<sup>n</sup>-C<sub>6</sub>H<sub>5</sub>B(C<sub>6</sub>H<sub>5</sub>)<sub>3</sub>)}
 (n = 1-6) exhibiting a reversible breaking-symmetry phase transition and
 switchable dielectric behaviour.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16835
_journal_page_last               16839
_journal_paper_doi               10.1039/c8dt04060e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C36 H44 B K O6'
_chemical_formula_weight         622.62
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-30 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2680(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   26.2242(9)
_cell_length_b                   14.1111(5)
_cell_length_c                   18.0007(7)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4528
_cell_measurement_theta_min      2.3073
_cell_volume                     6532.8(4)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'SHELXT (Sheldrick, 2015)'
_computing_publication_material  'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            65200
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         0.792
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_description       Block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.7456
_exptl_transmission_factor_min   0.6773
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         11499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.146
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0677
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+15.4916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1628
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9056
_reflns_number_total             11499
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04060e2.cif
_cod_data_source_block           173K
_cod_depositor_comments
'Adding full bibliography for 7047949--7047951.cif.'
_cod_database_code               7047951
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              91914