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_7047949
_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 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-10-04 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.2770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5831(5)
_cell_length_b                   14.0002(6)
_cell_length_c                   17.5535(8)
_cell_measurement_reflns_used    8145
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.979
_cell_measurement_theta_min      2.490
_cell_volume                     3339.5(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0404
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26212
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.563
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6149
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0219(18)
_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   1.033
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     571
_refine_ls_number_reflns         5858
_refine_ls_number_restraints     895
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0899P)^2^+0.8592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1640
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3981
_reflns_number_total             5858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04060e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7047949--7047951.cif.'
_cod_database_code               7047949
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.966
_shelx_res_checksum              13910