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_4305106
_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         'C68 H78 Br4 Cu6 Mo2 N8 S6'
_chemical_formula_sum            'C68 H78 Br4 Cu6 Mo2 N8 S6'
_chemical_formula_weight         2092.50
_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                94.63(3)
_cell_angle_beta                 100.67(3)
_cell_angle_gamma                103.06(3)
_cell_formula_units_Z            2
_cell_length_a                   11.288(2)
_cell_length_b                   18.141(4)
_cell_length_c                   20.997(4)
_cell_measurement_reflns_used    7876
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.00
_cell_volume                     4082.2(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.1088
_diffrn_reflns_av_sigmaI/netI    0.1347
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26683
_diffrn_reflns_theta_full        20.39
_diffrn_reflns_theta_max         20.39
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.981
_exptl_absorpt_correction_T_max  0.6716
_exptl_absorpt_correction_T_min  0.5632
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication.'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7900
_refine_ls_number_restraints     564
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_gt           0.0992
_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^)+(0.1161P)^2^+12.4736P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2619
_reflns_number_gt                5177
_reflns_number_total             7900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003454-file003_5.cif
_cod_data_source_block
{[{(h5-C5Me5)MoS3Cu3}2(m-bpe)3(bpe)Br4].0.35DMF}n
_cod_database_code               4305106