Novel Cluster Coordination Polymers Based on Tetranuclear Nest-Shaped [WOS3Cu3] Heterothiometallitic Secondary Building Units and 4,4'-Bipyridine Ligand
Liang, Kai; Zheng, He-Gen; Song, Ying-Lin; Li, Yi-Zhi; Xin, Xin-Quan; Crystal Growth & Design 7 (2007) 373–376; doi:10.1021/cg0606038

data_4503973
_publ_section_title
;
 Novel Cluster Coordination Polymers Based on Tetranuclear Nest-Shaped
 [WOS3Cu3] Heterothiometallitic Secondary Building Units and
 4,4'-Bipyridine Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              373
_journal_page_last               376
_journal_paper_doi               10.1021/cg0606038
_journal_volume                  7
_journal_year                    2007
_chemical_formula_moiety         'C15 H12 Br2 Cu3 N3 O S3 W, C16 H36 N'
_chemical_formula_sum            'C31 H48 Br2 Cu3 N4 O S3 W'
_chemical_formula_weight         1123.20
_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                97.650(10)
_cell_angle_beta                 101.500(10)
_cell_angle_gamma                108.650(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8430(10)
_cell_length_b                   12.9740(10)
_cell_length_c                   17.362(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2011.8(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0627
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10936
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    6.585
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_correction_T_min  0.224
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1098
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0246P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                5875
_reflns_number_total             7714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg0606038si20060911_034912.cif
_cod_data_source_block           21028am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4503973