Assembly of [(η5-C5Me5)MoS3Cu3]-Supported One-Dimensional Chains with Single, Double, Triple, and Quadruple Strands
Wen-Hua Zhang; Ying-Lin Song; Zhen-Hong Wei; Ling-Ling Li; Yu-Jian Huang; Yong Zhang; Jian-Ping Lang; Inorganic Chemistry 47 (2008) 5332–5346; doi:10.1021/ic8003454

data_4305103
_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
;
Assembly of [(\h5-C5Me5)MoS3Cu3]-Supported One-Dimensional Chains with
Single, Double, Triple, and Quadruple Strands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5332
_journal_page_last               5346
_journal_paper_doi               10.1021/ic8003454
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C62 H68 Br4 Cu6 Mo2 N7 S6, C2 H3 N'
_chemical_formula_sum            'C64 H71 Br4 Cu6 Mo2 N8 S6'
_chemical_formula_weight         2037.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 90.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.694(4)
_cell_length_b                   23.853(5)
_cell_length_c                   16.809(3)
_cell_measurement_reflns_used    26367
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      3.0
_cell_volume                     7494(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_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  0.0785
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47043
_diffrn_reflns_theta_full        20.18
_diffrn_reflns_theta_max         20.18
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.335
_exptl_absorpt_correction_T_max  0.3380
_exptl_absorpt_correction_T_min  0.2765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson. R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4020
_exptl_crystal_size_max          0.68
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.652
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     886
_refine_ls_number_reflns         7156
_refine_ls_number_restraints     1173
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1091
_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^)+(0.1650P)^2^+134.2585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2888
_refine_ls_wR_factor_ref         0.3008
_reflns_number_gt                6245
_reflns_number_total             7156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003454-file003_2.cif
_cod_data_source_block           {[{(h5-C5Me5)MoS3Cu3}2(m-bpe)3.5Br4].MeCN}n
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305103