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_7227694
_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 H3 Cl N4)'
_chemical_formula_sum            'C48 H32 Cl2 Fe2 N8'
_chemical_formula_weight         903.42
_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                89.225(5)
_cell_angle_beta                 75.034(5)
_cell_angle_gamma                73.200(5)
_cell_formula_units_Z            1
_cell_length_a                   8.654(3)
_cell_length_b                   9.112(3)
_cell_length_c                   13.738(4)
_cell_measurement_temperature    173
_cell_volume                     999.7(6)
_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      173
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.1268
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4231
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  0.9777
_exptl_absorpt_correction_T_min  0.7273
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             462
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.646
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1437
_refine_ls_R_factor_gt           0.0783
_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^)+(0.1215P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1838
_refine_ls_wR_factor_ref         0.2199
_reflns_number_gt                1955
_reflns_number_total             3346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00134g2.cif
_cod_data_source_block           4b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227693--7227700.cif.
;
_cod_original_cell_volume        999.6(5)
_cod_database_code               7227694