Simple but effective: thermally stable Cu-ESiMe3via NHC ligation
Mahmood Azizpoor Fard; Florian Weigend; John F. Corrigan; Chem.Commun. 51 (2015) 8361–; doi:10.1039/C5cc00940E

data_7117115
_publ_section_title
;
 Simple but effective: thermally stable Cu-ESiMe3via NHC ligation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8361
_journal_paper_doi               10.1039/C5cc00940E
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C58 H80 Cl8 Cu2 Hg N4 S2'
_chemical_formula_weight         1508.65
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-01-26 deposited with the CCDC.
2015-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.93(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.026(3)
_cell_length_b                   16.803(3)
_cell_length_c                   16.264(4)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    110
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      2.66
_cell_volume                     3405.5(14)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  SHELXL-2014
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      110
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            'Bruker Apex2'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18008
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.247
_diffrn_reflns_theta_max         24.247
_diffrn_reflns_theta_min         1.771
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.5548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_description       block
_exptl_crystal_F_000             1524
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.108
_refine_diff_density_max         3.273
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.293
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.216
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5492
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.221
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0890P)^2^+15.0081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1454
_refine_ls_wR_factor_ref         0.1676
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4646
_reflns_number_total             5492
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00940e2.cif
_cod_data_source_block           b15257[Compound4]
_cod_original_cell_volume        3405.6(14)
_cod_database_code               7117115
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.415
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              9023