Trapping of an NiII Sulfide by a CoI Fulvene Complex
Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.; Organometallics 36 (2017) 1765–; doi:10.1021/acs.organomet.7b00123

data_4087261
_publ_section_title
;
 Trapping of an NiII Sulfide by a CoI Fulvene Complex
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              1765
_journal_paper_doi               10.1021/acs.organomet.7b00123
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C55 H82 Co N2 Ni S, C4 H10 O'
_chemical_formula_sum            'C59 H92 Co N2 Ni O S'
_chemical_formula_weight         995.04
_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
_cell_angle_alpha                90
_cell_angle_beta                 102.645(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2784(8)
_cell_length_b                   25.957(2)
_cell_length_c                   17.8363(12)
_cell_measurement_reflns_used    315
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.13
_cell_volume                     5546.7(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1760
_diffrn_reflns_av_unetI/netI     0.1997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            34753
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.526
_diffrn_reflns_theta_min         1.409
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       Plate
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6070
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         11410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.2038
_refine_ls_R_factor_gt           0.0802
_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^)+(0.0350P)^2^+10.3436P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5043
_reflns_number_total             11410
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om7b00123_si_002.cif
_cod_data_source_block           Complex_1
_cod_depositor_comments          'Adding full bibliography for 4087261.cif.'
_cod_original_cell_volume        5546.8(7)
_cod_database_code               4087261
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1042
_shelx_hkl_checksum              64545