Three p-tert-Butylthiacalix[4]arene-Supported Cobalt Compounds Obtained in One Pot Involving In Situ Formation of N6H2 Ligand
Yanfeng Bi; Wuping Liao; Guancheng Xu; Ruiping Deng; Meiyan Wang; Zhijian Wu; Song Gao; Hongjie Zhang; Inorganic Chemistry 49 (2010) 7735–7740; doi:10.1021/ic1005105

data_4316344
_publ_contact_author             'Prof Dr Wuping Liao'
_publ_contact_author_address
;     State Key Lab of Rare Earth Resource Utilization
      Changchun Institute of Applied Chemistry
      CAS, Changchun 130022
      P.R. China
;
_publ_contact_author_email       wpliao@ciac.jl.cn
_publ_section_title
;
 Three p-tert-Butylthiacalix[4]arene-Supported Cobalt Compounds Obtained
 in One Pot Involving In Situ Formation of N6H2 Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7735
_journal_page_last               7740
_journal_paper_doi               10.1021/ic1005105
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'[Co4(C40H44O4S4)(N3)4(N6H2)(CH3OH)] (CH3OH)2'
_chemical_formula_sum            'C43 H58 Co4 N18 O7 S4'
_chemical_formula_weight         1303.03
_chemical_name_systematic        ?
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 109.3880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.7351(11)
_cell_length_b                   19.1376(7)
_cell_length_c                   18.1344(6)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    187(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      2.30
_cell_volume                     11043.8(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      187(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39183
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    1.397
_exptl_absorpt_correction_T_max  0.7395
_exptl_absorpt_correction_T_min  0.7042
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5360
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.549
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         9738
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0681
_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^)+(0.1574P)^2^+27.8808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2201
_refine_ls_wR_factor_ref         0.2354
_reflns_number_gt                7480
_reflns_number_total             9738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1005105_si_002_1.cif
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4316344