Insight from electron density and energy framework analysis on the structural features of F x -TCNQ (x = 0, 2, 4) family of molecules
Shukla, Rahul; Ruzié, Christian; Schweicher, Guillaume; Kennedy, Alan R.; Geerts, Yves H.; Chopra, Deepak; Chattopadhyay, Basab; Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials 75 (2019) 71–; doi:10.1107/S2052520618017109

data_2021920
_publ_section_title
;
 Insight from electron density and energy framework analysis on the
 structural features of F&#x000D; x&#x000D; -TCNQ (x = 0, 2, 4) family of
 molecules
;
_journal_coeditor_code           AW5018SUP1
_journal_issue                   1
_journal_name_full
'Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials'
_journal_page_first              71
_journal_paper_doi               10.1107/S2052520618017109
_journal_volume                  75
_journal_year                    2019
_chemical_formula_moiety         'C12 H2 F2 N4'
_chemical_formula_sum            'C12 H2 F2 N4'
_chemical_formula_weight         240.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 102.417(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8303(9)
_cell_length_b                   5.4679(5)
_cell_length_c                   19.2479(17)
_cell_measurement_reflns_used    7666
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      3.34
_cell_volume                     1010.40(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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  0.0841
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23312
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.647
_diffrn_reflns_theta_min         2.687
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   0.8121
_exptl_transmission_factor_min   0.6283
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0509
_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^)+(0.0539P)^2^+0.4801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1240
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2273
_reflns_number_total             3100
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            aw5018sup1.cif
_cod_data_source_block           F2'-TCNQ
_cod_original_cell_volume        1010.39(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2021920
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              70523
_shelx_hkl_checksum              13136