Unique structural topologies involving metal‒metal and metal‒sulfur interactions: salts of [Ni(C3S5)2]x− with cis-anti-cis-dicyclohexyl-18-crown-6 complexed counter ions
Cronin, Leroy; Clark, Stewart J.; Parsons, Simon; Nakamura, Takayoshi; Robertson, Neil; Journal of the Chemical Society, Dalton Transactions  (2001) 1347–; doi:10.1039/b008299f

data_7010378
_publ_section_title
;
 Unique structural topologies involving metal--metal and metal--sulfur
 interactions: salts of [Ni(C3S5)2]x&#x2212; with
 cis-anti-cis-dicyclohexyl-18-crown-6 complexed counter ions
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1347
_journal_paper_doi               10.1039/b008299f
_journal_year                    2001
_chemical_formula_sum            'C46 H72 Cs2 Ni O12 S10'
_chemical_formula_weight         1462.17
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.631(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.628(2)
_cell_length_b                   8.3769(9)
_cell_length_c                   24.692(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3019.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5324
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.908
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         5324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.153
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0359P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0842
_reflns_number_gt                3482
_reflns_number_total             5324
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008299f.txt
_cod_data_source_block           cs-cath
_cod_database_code               7010378