Anisotropic Magnetoelectric Coupling and Cotton-Mouton Effects in the Organic Magnetic Charge-Transfer Complex Pyrene-F<sub>4</sub>TCNQ.
Yang, Yuying; Liu, Guangfeng; Liu, Jie; Wei, Mengmeng; Wang, Zhongxuan; Hao, Xiaotao; Maheswar Repaka, D. V.; Ramanujan, Raju V.; Tao, Xutang; Qin, Wei; Zhang, Qichun; ACS applied materials & interfaces 10 (2018) 44654–44659; doi:10.1021/acsami.8b16848

data_4515288
_publ_section_title
;
 Anisotropic Magnetoelectric Coupling and Cotton-Mouton Effects in the
 Organic Magnetic Charge-Transfer Complex Pyrene-F<sub>4</sub>TCNQ.
;
_journal_issue                   51
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              44654
_journal_page_last               44659
_journal_paper_doi               10.1021/acsami.8b16848
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C28 H14 N4'
_chemical_formula_weight         406.43
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.5670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9996(7)
_cell_length_b                   10.0807(10)
_cell_length_c                   14.6724(15)
_cell_measurement_reflns_used    3151
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.47
_cell_volume                     1006.41(18)
_computing_cell_refinement       'Bruker SAINT'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
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_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.474
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.436
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2295
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1979
_reflns_number_total             2295
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b16848_si_004.cif
_cod_data_source_block           01_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515288
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.965
_shelx_estimated_absorpt_t_max   0.991
_shelx_res_checksum              88338
_shelx_hkl_checksum              96478