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_4328591
_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            'C102 H138 N8 Ni8 O20 S8'
_chemical_formula_weight         2593.26
_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                77.173(7)
_cell_angle_beta                 80.819(7)
_cell_angle_gamma                66.372(7)
_cell_formula_units_Z            1
_cell_length_a                   12.492(3)
_cell_length_b                   15.554(4)
_cell_length_c                   17.590(5)
_cell_measurement_reflns_used    6938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4719
_cell_measurement_theta_min      2.0662
_cell_volume                     3043.5(14)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0441
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19988
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.454
_exptl_absorpt_correction_T_max  0.8115
_exptl_absorpt_correction_T_min  0.7598
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         11115
_refine_ls_number_restraints     131
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0641
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0810P)^2^+4.9823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1547
_reflns_number_gt                9264
_reflns_number_total             11115
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202737h_si_002_2.cif
_cod_data_source_block           complex_2
_cod_original_cell_volume        3043.4(13)
_cod_database_code               4328591