Concomitant polymorphs of 1,3-bis(3-fluorophenyl)urea
Capacci-Daniel, Christina A.; Bertke, Jeffery A.; Dehghan, Shoaleh; Hiremath-Darji, Rupa; Swift, Jennifer A.; Acta Crystallographica Section C 72 (2016) –; doi:10.1107/S2053229616013565

data_2020573
_publ_section_title
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 Concomitant polymorphs of 1,3-bis(3-fluorophenyl)urea
;
_journal_coeditor_code           LG3192
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229616013565
_journal_volume                  72
_journal_year                    2016
_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
;
1,3-Bis(3-fluorophenyl)urea
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.284(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6614(19)
_cell_length_b                   12.6052(11)
_cell_length_c                   9.1691(9)
_cell_measurement_reflns_used    2884
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.59
_cell_measurement_theta_min      1.94
_cell_volume                     2254.0(4)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2005)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2005)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2014)
;
_computing_publication_material
;
XCIF (Bruker, 2014) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12889
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.564
_diffrn_reflns_theta_min         3.850
_diffrn_standards_interval_count 1
_diffrn_standards_interval_time  50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.99261
_exptl_absorpt_correction_T_min  0.95687
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2005)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2858
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0722P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2048
_reflns_number_total             2858
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lg3192sup1.cif
_cod_data_source_block           I
_cod_database_code               2020573
_cod_database_fobs_code          2020573
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              11677
_shelx_res_checksum              65423