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_4130960
_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         'C12 H24 K N O7 S2, (C H2 Cl2)'
_chemical_formula_sum            'C13 H26 Cl2 K N O7 S2'
_chemical_formula_weight         482.47
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.978(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4771(14)
_cell_length_b                   14.0478(18)
_cell_length_c                   16.771(3)
_cell_measurement_reflns_used    212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.2
_cell_measurement_theta_min      1.87
_cell_volume                     2205.4(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.984
_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  0.0280
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9506
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.627
_diffrn_reflns_theta_min         1.901
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6359
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.556
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4564
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0343
_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^)+(0.0233P)^2^+1.4667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3583
_reflns_number_total             4564
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08084_si_001.cif
_cod_data_source_block           Complex_3
_cod_original_cell_volume        2205.4(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4130960
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              33387
_shelx_hkl_checksum              40125