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_7010379
_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_moiety         '[Cs(Crown)1.5][Ni(dmit)2]6'
_chemical_formula_sum            'C66 H54 Cs Ni6 O9 S60'
_chemical_formula_weight         3399.86
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                80.07(3)
_cell_angle_beta                 80.11(3)
_cell_angle_gamma                69.10(3)
_cell_formula_units_Z            1
_cell_length_a                   11.633(6)
_cell_length_b                   12.150(6)
_cell_length_c                   23.778(12)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      12
_cell_volume                     3070(3)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_method       Omega-theta
_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  0.1482
_diffrn_reflns_av_sigmaI/netI    0.2042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7619
_diffrn_reflns_theta_full        20.10
_diffrn_reflns_theta_max         20.10
_diffrn_reflns_theta_min         2.63
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1705
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5749
_refine_ls_number_restraints     374
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.2883
_refine_ls_R_factor_gt           0.1179
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1835P)^2^+55.0952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3382
_refine_ls_wR_factor_ref         0.4330
_reflns_number_gt                1776
_reflns_number_total             5749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008299f.txt
_cod_data_source_block           xcsnis
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Integration' changed
to 'integration' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010379