<i>N</i>,<i>N</i>'-Bis(pentafluorophenyl)urea
Jai-nhuknan, J.; Karipides, A. G.; Hughes, J. M.; Cantrell, J. S.; Acta Crystallographica Section C 53 (1997) 455–457; doi:10.1107/S010827019601428X

data_2006028
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(pentafluorophenyl)urea
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              455
_journal_page_last               457
_journal_paper_doi               10.1107/S010827019601428X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C13 H2 F10 N2 O1'
_chemical_formula_sum            'C13 H2 F10 N2 O'
_chemical_formula_weight         392.17
_chemical_melting_point          .269E-267
_chemical_name_common            N,N'-bispentafluorophenylurea
_chemical_name_systematic
;
N,N'-bispentafluorophenylurea
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.00(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   11.799(2)
_cell_length_b                   25.195(4)
_cell_length_c                   9.009(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.9
_cell_measurement_theta_min      10.7
_cell_volume                     2678.2(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'SDP-Plus (Frenz, 1985)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Huttner, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2603
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   '\y scan (Flack, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_density_meas      1.98
_exptl_crystal_density_method    'flotation in a 1:2 CHBr~3~--CHCl~3~ solution'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.149
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         2603
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.149
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.062
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.037P)^2^ + 1.612P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.107
_refine_ls_wR_factor_obs         0.0951
_reflns_number_observed          1696
_reflns_number_total             2603
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1165.cif
_cod_data_source_block           bk1165
_cod_original_formula_sum        'C13 H2 F10 N2 O1'
_cod_database_code               2006028