Activation of CS2 by a "masked" terminal nickel sulfide.
Hartmann, Nathaniel J.; Wu, Guang; Hayton, Trevor W.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14508–14510; doi:10.1039/c6dt00885b

data_7039099
_publ_section_title
;
 Activation of CS2 by a &quot;masked&quot; terminal nickel sulfide.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14508
_journal_page_last               14510
_journal_paper_doi               10.1039/c6dt00885b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C37 H53 N2 Ni S5, C18 H36 K N2 O6, C4 H10 O'
_chemical_formula_sum            'C59 H99 K N4 Ni O7 S5'
_chemical_formula_weight         1234.53
_chemical_name_systematic
'(trithiocarbonate-\k2-S,S)- (k2-S,S (N,N'-bis(2,6-di-isopropylphenyl)-2,2,6,6-tetramethylheptane-3,5-di-iminato-4-dithiocarbalato)-(4,7,13,16,21,24-Hexaoxa-1,10-diazabicyclo[8.8.8]hexacosane)-nickel(II)-potassium'
_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
_audit_update_record
;
2016-04-07 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.816(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.3006(12)
_cell_length_b                   18.4498(14)
_cell_length_c                   17.4145(12)
_cell_measurement_reflns_used    3337
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      17.1
_cell_volume                     6521.8(8)
_computing_data_collection       'BRUKER APEXII v2014.11-0'
_computing_molecular_graphics    'ShelXL (Sheldrick, 2014)'
_computing_publication_material  'ShelXL (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa II'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_av_unetI/netI     0.1838
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.532
_diffrn_reflns_theta_min         1.003
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.299
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.391
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         13438
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.434
_refine_ls_R_factor_all          0.2613
_refine_ls_R_factor_gt           0.1404
_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^)+(0.0800P)^2^+20.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3083
_refine_ls_wR_factor_ref         0.3594
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5927
_reflns_number_total             13438
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt00885b2.cif
_cod_data_source_block           NH_3_137_a
_cod_depositor_comments
'Adding full bibliography for 7039098--7039099.cif.'
_cod_database_code               7039099
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              97064