<i>N</i>,<i>N</i>'-Bis(4-fluorophenyl)urea
Loh, Wan-Sin; Fun, Hoong-Kun; Sarveswari, S.; Vijayakumar, V.; Ragavan, R. Venkat; Acta Crystallographica Section E 66 (2010) o1319–; doi:10.1107/S1600536810016399

data_2226217
_publ_section_title
;
 <i>N</i>,<i>N</i>'-Bis(4-fluorophenyl)urea
;
_journal_coeditor_code           LH5040
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1319
_journal_paper_doi               10.1107/S1600536810016399
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C13 H10 F2 N2 O'
_chemical_formula_moiety         'C13 H10 F2 N2 O'
_chemical_formula_sum            'C13 H10 F2 N2 O'
_chemical_formula_weight         248.23
_chemical_name_systematic
;
<i>N</i>,<i>N</i>'-Bis(4-fluorophenyl)urea
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.969(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   67.541(4)
_cell_length_b                   4.5750(3)
_cell_length_c                   10.7098(6)
_cell_measurement_reflns_used    3635
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.07
_cell_measurement_theta_min      2.43
_cell_volume                     3291.4(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Bruker APEXII DUO CCD area-detector diffractometer
;
_diffrn_measurement_method       '\f and \w scans'
_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  0.0495
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       102
_diffrn_reflns_limit_h_min       -102
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21915
_diffrn_reflns_theta_full        32.72
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9897
_exptl_absorpt_correction_T_min  0.9323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.507
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         5986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0899P)^2^+0.1948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                4304
_reflns_number_total             5986
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5040.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2226217
_cod_database_fobs_code          2226217