Structures and physical properties of oligomeric and polymeric metal complexes based on bis(pyridyl)-substituted TTF ligands and an inorganic analogue.
Wang, Ru; Kang, Ling-Chen; Xiong, Jing; Dou, Xiao-Wei; Chen, Xiao-Yu; Zuo, Jing-Lin; You, Xiao-Zeng; Dalton transactions (Cambridge, England : 2003) 40 (2011) 919–926; doi:10.1039/c0dt00739k

data_7014398
_publ_section_title
;
 Structures and physical properties of oligomeric and polymeric metal
 complexes based on bis(pyridyl)-substituted TTF ligands and an
 inorganic analogue.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              919
_journal_page_last               926
_journal_paper_doi               10.1039/c0dt00739k
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C32 H18 F6 Mn N2 O4 S6'
_chemical_formula_sum            'C32 H18 F6 Mn N2 O4 S6'
_chemical_formula_weight         855.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 106.841(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.761(7)
_cell_length_b                   17.151(6)
_cell_length_c                   10.831(3)
_cell_measurement_reflns_used    1783
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      1.7
_cell_volume                     3869(2)
_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      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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
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_diffrn_reflns_av_R_equivalents  0.1107
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9468
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.9046
_exptl_absorpt_correction_T_min  0.8983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS,2000; Bruker'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.353
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_refine_ls_restrained_S_all      0.918
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_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^)+(0.0650P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT00739K.TXT
_cod_data_source_block           4
_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.

'_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7014398