Reactions of the Cationic Zinc Thiolate Model Complex [Zn(Tab)4](PF6)2 with N-Donor Ligands and Cobalt Dichloride
Ai-Xia Zheng; Jing Si; Xiao-Yan Tang; Li-Li Miao; Miao Yu; Kai-Peng Hou; Fan Wang; Hong-Xi Li; Jian-Ping Lang; Inorganic Chemistry 51 (2012) 10262–10273; doi:10.1021/ic301191n

data_4330483
_publ_contact_author_address
;         
College of Chemistry, Chemical Engineering and Materials Science 
Suzhou University, Suzhou 215123, Jiangsu, 
P. R. China
;
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65880089
_publ_contact_author_name        'Jian-Ping Lang'
_publ_contact_author_phone       86-512-65882865
_publ_section_title
;
 Reactions of the Cationic Zinc Thiolate Model Complex [Zn(Tab)4](PF6)2
 with N-Donor Ligands and Cobalt Dichloride
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10262
_journal_page_last               10273
_journal_paper_doi               10.1021/ic301191n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'2(C42 H50 Co N6 S2), 6(F6 P), 2(C2 H3 N), H2 O '
_chemical_formula_sum            'C88 H108 Co2 F36 N14 O P6 S4'
_chemical_formula_weight         2493.80
_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
_cell_angle_alpha                111.61(3)
_cell_angle_beta                 100.66(3)
_cell_angle_gamma                94.32(3)
_cell_formula_units_Z            1
_cell_length_a                   10.841(2)
_cell_length_b                   15.231(3)
_cell_length_c                   18.674(4)
_cell_measurement_reflns_used    17114
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4971
_cell_measurement_theta_min      3.0078
_cell_volume                     2782.3(12)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction
'CrystalStructure, Ver. 3.60 (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku MercuryCCD area detector'
_diffrn_measurement_method       \w
_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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0912
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21893
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.570
_exptl_absorpt_correction_T_max  0.8477
_exptl_absorpt_correction_T_min  0.8042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_description       Block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.527
_refine_diff_density_min         -0.741
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     790
_refine_ls_number_reflns         9723
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1554P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2257
_refine_ls_wR_factor_ref         0.2525
_reflns_number_gt                6127
_reflns_number_total             9723
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301191n_si_002_8.cif
_cod_data_source_block           8
_cod_original_cell_volume        2782.3(10)
_cod_database_code               4330483