<i>meso</i>-5,5'-Bis[(4-fluorophenyl)diazenyl]-2,2'-(pentane-3,3-diyl)di-1<i>H</i>-pyrrole
Li, Boyang; Zhang, Guilong; Sun, Shipeng; Yin, Zhenming; Acta Crystallographica Section E 67 (2011) o247–; doi:10.1107/S1600536810053535

data_2229119
_publ_section_title
;
 <i>meso</i>-5,5'-Bis[(4-fluorophenyl)diazenyl]-2,2'-(pentane-3,3-diyl)di-1<i>H</i>-pyrrole
;
_journal_coeditor_code           JH2246
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o247
_journal_paper_doi               10.1107/S1600536810053535
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C25 H24 F2 N6'
_chemical_formula_moiety         'C25 H24 F2 N6'
_chemical_formula_sum            'C25 H24 F2 N6'
_chemical_formula_weight         446.50
_chemical_melting_point          438
_chemical_name_systematic
;
<i>meso</i>-5,5'-Bis[(4-fluorophenyl)diazenyl]-2,2'-(pentane-3,3-diyl)di-
1<i>H</i>-pyrrole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                90.00
_cell_angle_beta                 90.745(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   9.727(2)
_cell_length_b                   29.896(7)
_cell_length_c                   16.366(4)
_cell_measurement_reflns_used    5736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.49
_cell_measurement_theta_min      2.49
_cell_volume                     4758.8(19)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24394
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9809
_exptl_absorpt_correction_T_min  0.9674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0568P)^2^+1.4249P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                5462
_reflns_number_total             8418
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2246.cif
_cod_data_source_block           I
_cod_original_cell_volume        4758.9(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229119
_cod_database_fobs_code          2229119