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_4305107
_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
'C44 H54 Br4 Cu6 Mo2 N4 S6, C3 H7 N O, C2 H3 N'
_chemical_formula_sum            'C49 H64 Br4 Cu6 Mo2 N6 O S6'
_chemical_formula_weight         1838.18
_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                85.34(3)
_cell_angle_beta                 86.70(3)
_cell_angle_gamma                87.41(3)
_cell_formula_units_Z            2
_cell_length_a                   10.027(2)
_cell_length_b                   15.706(3)
_cell_length_c                   20.198(4)
_cell_measurement_reflns_used    10573
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      3.0402
_cell_volume                     3162.5(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0759
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            30997
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.04
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.124
_exptl_absorpt_correction_T_max  0.7837
_exptl_absorpt_correction_T_min  0.1433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson R. (1998) Private communication.'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1804
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.446
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11490
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0752
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+14.0040P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1509
_refine_ls_wR_factor_ref         0.1643
_reflns_number_gt                8740
_reflns_number_total             11490
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8003454-file003_6.cif
_cod_data_source_block
{[{(h5-C5Me5)MoS3Cu3}2(m-bpe)2(m-Br)(m3-Br)Br2].DMF.MeCN}n
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3162.6(11)
_cod_database_code               4305107