Small Molecule Activation Chemistry of Cu-Fe Heterobimetallic Complexes Toward CS2 and N2O.
Jayarathne, Upul; Parmelee, Sean R.; Mankad, Neal P.; Inorganic chemistry 53 (2014) 7730–7737; doi:10.1021/ic501054z

data_4340317
_publ_section_title
;
 Small Molecule Activation Chemistry of Cu-Fe Heterobimetallic Complexes
 Toward CS2 and N2O.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7730
_journal_page_last               7737
_journal_paper_doi               10.1021/ic501054z
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C33.5 H45 Cu N2'
_chemical_formula_weight         539.25
_chemical_name_common            IMesCuCp*
_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
_cell_angle_alpha                90
_cell_angle_beta                 98.131(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4518(17)
_cell_length_b                   22.254(6)
_cell_length_c                   17.184(4)
_cell_measurement_temperature    300.(2)
_cell_volume                     3199.6(13)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27648
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.414
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         5354
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+1.3613P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                3889
_reflns_number_total             5354
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic501054z_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 4340314--4340317.cif.'
_cod_original_formula_sum        'C33.50 H45 Cu N2'
_cod_database_code               4340317
_shelx_res_checksum              9125