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_1549247
_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         'C33 H59 Cu F6 N3 Sb Si3'
_chemical_formula_sum            'C33 H59 Cu F6 N3 Sb Si3'
_chemical_formula_weight         881.39
_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
;
2017-03-24 deposited with the CCDC.
2018-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.833(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.605(4)
_cell_length_b                   14.057(4)
_cell_length_c                   21.790(8)
_cell_measurement_reflns_used    9377
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.44
_cell_volume                     3967(2)
_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  0.1797
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            182758
_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         25.248
_diffrn_reflns_theta_min         2.440
_exptl_absorpt_coefficient_mu    1.363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M. (2012) SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_description       block
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7457
_exptl_transmission_factor_min   0.6679
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         7182
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0382
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0133P)^2^+9.3216P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0772
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4904
_reflns_number_total             7182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc00459e2.cif
_cod_data_source_block           Q1_a_CCDC1
_cod_depositor_comments
'Adding full bibliography for 1549244--1549247.cif.'
_cod_database_code               1549247
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              66712
_shelx_hkl_checksum              46299