Reactivity of a Nickel Sulfide with Carbon Monoxide and Nitric Oxide.
Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.; Journal of the American Chemical Society 138 (2016) 12352–12355; doi:10.1021/jacs.6b08084

data_4130958
_publ_section_title
;
 Reactivity of a Nickel Sulfide with Carbon Monoxide and Nitric Oxide.
;
_journal_issue                   38
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12352
_journal_page_last               12355
_journal_paper_doi               10.1021/jacs.6b08084
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety
'C48 H77 K N2 Ni O7 S, 1.5(C6 H6), 0.5(C6 H6)'
_chemical_formula_sum            'C60 H89 K N2 Ni O7 S'
_chemical_formula_weight         1080.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                80.951(4)
_cell_angle_beta                 88.335(4)
_cell_angle_gamma                62.771(3)
_cell_formula_units_Z            2
_cell_length_a                   12.668(2)
_cell_length_b                   13.370(2)
_cell_length_c                   20.680(3)
_cell_measurement_reflns_used    962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      0.92
_cell_volume                     3072.0(8)
_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 0.995
_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  0.0559
_diffrn_reflns_av_unetI/netI     0.1000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27019
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         0.998
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1146
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.725
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         12508
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0791
_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^)+(0.1233P)^2^+3.2991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2346
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7729
_reflns_number_total             12508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08084_si_001.cif
_cod_data_source_block           Complex_1
_cod_original_cell_volume        3071.9(9)
_cod_database_code               4130958
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              46132
_shelx_hkl_checksum              47808