Exploratory studies on coordination chemistry of a redox-active bridging ligand: synthesis, properties and solid state structures of the complexes.
Ran, Ying-Fen; Liu, Shi-Xia; Sereda, Olha; Neels, Antonia; Decurtins, Silvio; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8193–8198; doi:10.1039/c1dt10713e

data_7016519
_publ_section_title
;
 Exploratory studies on coordination chemistry of a redox-active
 bridging ligand: synthesis, properties and solid state structures of
 the complexes.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8193
_journal_page_last               8198
_journal_paper_doi               10.1039/c1dt10713e
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C52.5 H34 Cl1.5 Co F24 N4.5 Ni O9 S6'
_chemical_formula_weight         1691.02
_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                70.737(7)
_cell_angle_beta                 78.157(7)
_cell_angle_gamma                70.913(7)
_cell_formula_units_Z            4
_cell_length_a                   16.3332(14)
_cell_length_b                   17.2210(17)
_cell_length_c                   25.434(2)
_cell_measurement_reflns_used    21563
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      1.30
_cell_volume                     6344.0(10)
_computing_cell_refinement       'X-Area V1.26'
_computing_data_collection       'X-Area V1.26 (STOE, 2005)'
_computing_data_reduction        'X-RED32 V1.26 (STOE, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'STOE IPDS-2'
_diffrn_measurement_method       '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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.2286
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47711
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.948
_exptl_absorpt_correction_T_max  0.78061
_exptl_absorpt_correction_T_min  0.72162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'MULSCANABS in PLATON (Spek, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.714
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1583
_refine_ls_number_reflns         21793
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0745P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.1852
_reflns_number_gt                8273
_reflns_number_total             21793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10713e.txt
_cod_data_source_block           complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C52.50 H34 Cl1.50 Co F24 N4.50 Ni O9 S6'
_cod_database_code               7016519