A Series of Octanuclear-Nickel(II) Complexes Supported by Thiacalix[4]arenes
Kecai Xiong; Feilong Jiang; Yanli Gai; Youfu Zhou; Daqiang Yuan; Kongzhao Su; Xinyi Wang; Maochun Hong; Inorganic Chemistry 51 (2012) 3283–3288; doi:10.1021/ic202737h

data_4328590
_publ_section_title
;
 A Series of Octanuclear-Nickel(II) Complexes Supported by
 Thiacalix[4]arenes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3283
_journal_page_last               3288
_journal_paper_doi               10.1021/ic202737h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C98 H50 N4 Ni8 O23 S8'
_chemical_formula_weight         2377.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 123.834(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   25.516(4)
_cell_length_b                   15.5261(12)
_cell_length_c                   18.427(3)
_cell_measurement_reflns_used    6976
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4410
_cell_measurement_theta_min      2.2537
_cell_volume                     6063.9(15)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  Saturn70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20473
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.412
_exptl_absorpt_correction_T_max  0.7655
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2404
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     359
_refine_ls_number_reflns         6066
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1068P)^2^+21.6547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1875
_reflns_number_gt                5374
_reflns_number_total             6066
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202737h_si_002_1.cif
_cod_data_source_block           complex_1
_cod_original_cell_volume        6064.0(14)
_cod_database_code               4328590