Taming a monomeric [Cu(η<sup>6</sup>-C<sub>6</sub>H<sub>6</sub>)]<sup>+</sup> complex with silylene.
Parvin, Nasrina; Pal, Shiv; Echeverría, Jorge; Alvarez, Santiago; Khan, Shabana; Chemical science 9 (2018) 4333–4337; doi:10.1039/c8sc00459e

data_1549246
_publ_section_title
;
 Taming a monomeric
 [Cu(\h<sup>6</sup>-C<sub>6</sub>H<sub>6</sub>)]<sup>+</sup> complex with
 silylene.
;
_journal_issue                   18
_journal_name_full               'Chemical science'
_journal_page_first              4333
_journal_page_last               4337
_journal_paper_doi               10.1039/c8sc00459e
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C40 H56 Cl2 Cu F6 N2 Sb'
_chemical_formula_sum            'C40 H56 Cl2 Cu F6 N2 Sb'
_chemical_formula_weight         935.08
_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
;
2017-05-04 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.638(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.506(5)
_cell_length_b                   20.813(9)
_cell_length_c                   20.435(9)
_cell_measurement_reflns_used    9680
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.33
_cell_measurement_theta_min      2.23
_cell_volume                     4323(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1945
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            137860
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         2.212
_exptl_absorpt_coefficient_mu    1.295
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7122
_exptl_transmission_factor_min   0.6074
_refine_diff_density_max         0.912
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7831
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.971
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0632
_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^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4681
_reflns_number_total             7831
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00459e2.cif
_cod_data_source_block           Q1_a
_cod_depositor_comments
'Adding full bibliography for 1549244--1549247.cif.'
_cod_original_formula_sum        'C40 H56 Cl2 Cu F6 N2 Sb '
_cod_database_code               1549246
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              18997
_shelx_hkl_checksum              28450