Single-Component Charge-Transfer Crystals Based on Spin-Carrying TCNQ (7,7,8,8-Tetracyanoquinodimethane) Derivatives
Suzuki, Hideto; Akutsu, Hiroki; Yamada, Jun-ichi; Nakatsuji, Shinichi; Crystals 2 (2012) 662–668; doi:10.3390/cryst2020662

data_1508459
_publ_section_title
;
 Single-Component Charge-Transfer Crystals Based on Spin-Carrying TCNQ
 (7,7,8,8-Tetracyanoquinodimethane) Derivatives
;
_journal_issue                   2
_journal_name_full               Crystals
_journal_page_first              662
_journal_page_last               668
_journal_paper_doi               10.3390/cryst2020662
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C34 H40 N6 O8, 2(C H2 Cl2)'
_chemical_formula_sum            'C36 H44 Cl4 N6 O8'
_chemical_formula_weight         830.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.920(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   12.890(4)
_cell_length_b                   9.700(3)
_cell_length_c                   16.890(5)
_cell_measurement_reflns_used    5461
_cell_measurement_temperature    293
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.44
_cell_volume                     2058.3(11)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8842
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.907
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             868.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4586
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0607
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0911P)^2^+0.5493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1906
_reflns_number_gt                2927
_reflns_number_total             4586
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file
C36H44Cl4N6O8_P21_n_crystals-16544-2_crystals-02-00662-s001_DC194.cif
_cod_data_source_block           V111017a_chateigner_1508459
_cod_original_cell_volume        2058.3(9)
_cod_database_code               1508459