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_4515290
_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 H12 F N4'
_chemical_formula_weight         423.42
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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                 100.392(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.919(2)
_cell_length_b                   26.620(7)
_cell_length_c                   17.322(5)
_cell_measurement_reflns_used    1115
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.39
_cell_volume                     4045.2(18)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1792
_diffrn_reflns_av_unetI/netI     0.1907
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24919
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         1.419
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       needle
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.156
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         6625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.2329
_refine_ls_R_factor_gt           0.0795
_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^)+(0.0773P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1643
_refine_ls_wR_factor_ref         0.2261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2281
_reflns_number_total             6625
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b16848_si_003.cif
_cod_data_source_block           PYFTQ_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4515290
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.957
_shelx_estimated_absorpt_t_max   0.986
_shelx_res_checksum              91956
_shelx_hkl_checksum              26842