<i>N</i>,<i>N</i>'-[(2,3,5,6-Tetrafluoro-1,4-phenylene)dimethylene]bis(pyridine-2-carboxamide)
Sheng-Chun Chen; Fang-Hua Yin; Ming-Yang He; Kang Yan; Qun Chen; Acta Crystallographica Section E 63 (2007) o2835–o2836; doi:10.1107/S160053680701731X

data_2213998
_publ_section_title
<i>N</i>,<i>N</i>'-[(2,3,5,6-Tetrafluoro-1,4-phenylene)dimethylene]bis(pyridine-2-carboxamide)
_journal_coeditor_code           XU2233
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2835
_journal_page_last               o2836
_journal_paper_doi               10.1107/S160053680701731X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H14 F4 N4 O2'
_chemical_formula_moiety         'C20 H14 F4 N4 O2'
_chemical_formula_sum            'C20 H14 F4 N4 O2'
_chemical_formula_weight         418.35
_chemical_name_systematic
N,N'-[(2,3,5,6-Tetrafluoro-1,4-phenylene)dimethylene]bis(pyridine-2-carboxamide)
_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                86.88(3)
_cell_angle_beta                 86.30(3)
_cell_angle_gamma                78.08(3)
_cell_formula_units_Z            1
_cell_length_a                   5.4300(11)
_cell_length_b                   7.0430(14)
_cell_length_c                   11.216(2)
_cell_measurement_reflns_used    672
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.1
_cell_volume                     418.44(15)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3539
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.141
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             214
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.072
_refine_ls_R_factor_gt           0.067
_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^)+(0.05P)^2^+0.22P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.136
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                1477
_reflns_number_total             1822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2233.cif
_cod_data_source_block           I
_cod_original_cell_volume        418.44(14)
_cod_database_code               2213998
_cod_database_fobs_code          2213998