Heterometallic Compounds Assembled from Ferrocene-Containing Bisthiosemicarbazone Clips
Ming-xue Li; Yan Bai; Bing-guang Zhang; Chun-ying Duan; Jian Xu; Qing-jin Meng; Inorganic Chemistry 44 (2005) 5459–5466; doi:10.1021/ic0502067

data_4309263
_publ_section_title
;
Heterometallic Compounds Assembled from Ferrocene-Containing
Bisthiosemicarbazone Clips
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5459
_journal_page_last               5466
_journal_paper_doi               10.1021/ic0502067
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C71.5 H92 Cu8 Fe4 N26 O3.5 S8'
_chemical_formula_weight         2359.91
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.819(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.146(17)
_cell_length_b                   33.15(3)
_cell_length_c                   17.399(17)
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.71
_cell_measurement_theta_min      2.73
_cell_volume                     9838(16)
_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 0.965
_diffrn_measured_fraction_theta_max 0.965
_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  0.0953
_diffrn_reflns_av_sigmaI/netI    0.1353
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48054
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4780
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.187(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     2114
_refine_ls_number_reflns         26795
_refine_ls_number_restraints     123
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1510
_refine_ls_wR_factor_ref         0.1604
_reflns_number_gt                15868
_reflns_number_total             26795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0502067si20050421_060347.cif
_cod_data_source_block           sad
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        9837(17)
_cod_original_sg_symbol_H-M      'P 1 21 1 '
_cod_original_formula_sum        'C71.50 H92 Cu8 Fe4 N26 O3.50 S8'
_cod_database_code               4309263