Crystal Architectures and Magnetic Properties of Alkylferrocenium Salts with FnTCNQ (n= 0, 2, 4): Effect of Substituents on the Self-Assembled Structures
Mochida, Tomoyuki; Akasaka, Takahiro; Funasako, Yusuke; Nishio, Yutaka; Mori, Hatsumi; Crystal Growth & Design 13 (2013) 4460–; doi:10.1021/cg400954x

data_4508269
_publ_section_title
;
 Crystal Architectures and Magnetic Properties of Alkylferrocenium Salts
 with FnTCNQ (n= 0, 2, 4): Effect of Substituents on the Self-Assembled
 Structures
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4460
_journal_paper_doi               10.1021/cg400954x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C12 F4 N4, C15 H20 Fe '
_chemical_formula_sum            'C27 H20 F4 Fe N4'
_chemical_formula_weight         532.32
_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                67.695(5)
_cell_angle_beta                 85.907(6)
_cell_angle_gamma                80.367(4)
_cell_formula_units_Z            2
_cell_length_a                   6.837(2)
_cell_length_b                   11.958(3)
_cell_length_c                   15.743(6)
_cell_measurement_reflns_used    1057
_cell_measurement_temperature    90
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.71
_cell_volume                     1174.0(6)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6139
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.9794
_exptl_absorpt_correction_T_min  0.7773
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.856
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         4242
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0556
_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^)+(0.0804P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                2950
_reflns_number_total             4242
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg400954x_si_002.cif
_cod_data_source_block           4-tPeF4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
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_cod_database_code               4508269