Charge-Transfer Salts of Biferrocene Derivatives with F2- and F4-Tetracyanoquinodimethane: Correlation Between Donor‒Acceptor Ratios and Cation Valence States
Mochida, Tomoyuki; Funasako, Yusuke; Nagabuchi, Eri; Mori, Hatsumi; Crystal Growth & Design 14 (2014) 1459–; doi:10.1021/cg500006e

data_4510149
_publ_section_title
;
 Charge-Transfer Salts of Biferrocene Derivatives with F2- and
 F4-Tetracyanoquinodimethane: Correlation Between Donor--Acceptor Ratios
 and Cation Valence States
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1459
_journal_paper_doi               10.1021/cg500006e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C28 H34 Fe2, C12 F4 N4'
_chemical_formula_sum            'C40 H34 F4 Fe2 N4'
_chemical_formula_weight         758.41
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 114.889(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.898(4)
_cell_length_b                   12.177(2)
_cell_length_c                   15.722(3)
_cell_measurement_temperature    298
_cell_volume                     3629.3(12)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 8.366
_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
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11218
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.7838
_exptl_absorpt_correction_T_min  0.6749
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.877
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         3881
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0852
_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^)+(0.1466P)^2^+11.4912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2637
_refine_ls_wR_factor_ref         0.2949
_reflns_number_gt                2484
_reflns_number_total             3881
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg500006e_si_001.cif
_cod_data_source_block           06
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3629.5(11)
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4510149