Valence engineering of ionic molecular crystals: monovalent‒divalent phase diagram for biferrocene‒tetracyanoquinodimethane salts
Mochida, Tomoyuki; Funasako, Yusuke; Akasaka, Takahiro; Uruichi, Mikio; Mori, Hatsumi; CrystEngComm 19 (2017) 1449–; doi:10.1039/C7CE00134G

data_7227696
_publ_section_title
;
 Valence engineering of ionic molecular crystals: monovalent--divalent
 phase diagram for biferrocene--tetracyanoquinodimethane salts
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1449
_journal_paper_doi               10.1039/C7CE00134G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C24 H26 Fe2, 2(C12 H2 F2 N4)'
_chemical_formula_sum            'C48 H30 F4 Fe2 N8'
_chemical_formula_weight         906.50
_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
_audit_update_record
;
2016-08-17 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.358(12)
_cell_angle_beta                 104.633(12)
_cell_angle_gamma                109.317(11)
_cell_formula_units_Z            1
_cell_length_a                   8.7951(13)
_cell_length_b                   9.1673(13)
_cell_length_c                   13.4002(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.8
_cell_volume                     977.3(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4780
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.8548
_exptl_absorpt_correction_T_min  0.8548
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4487
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0314
_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^)+(0.0278P)^2^+0.6341P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                3842
_reflns_number_total             4487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00134g2.cif
_cod_data_source_block           4c
_cod_depositor_comments
'Adding full bibliography for 7227693--7227700.cif.'
_cod_original_cell_volume        977.3(2)
_cod_database_code               7227696