3,3'-Diphenyl-1,1'-[2,2'-oxybis(2,1-phenylene)]diurea <i>N</i>,<i>N</i>-dimethylformamide disolvate
Charalambides, Yiannis C.; Moratti, Stephen C.; Simpson, Jim; Acta Crystallographica Section E 64 (2008) o305–o306; doi:10.1107/S1600536807066548

data_2217093
_publ_section_title
;
 3,3'-Diphenyl-1,1'-[2,2'-oxybis(2,1-phenylene)]diurea
 <i>N</i>,<i>N</i>-dimethylformamide disolvate
;
_journal_coeditor_code           HB2678
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o305
_journal_page_last               o306
_journal_paper_doi               10.1107/S1600536807066548
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C26 H22 N4 O3, 2(C3 H7 N O)'
_chemical_formula_moiety         'C26 H22 N4 O3, 2(C3 H7 N O)'
_chemical_formula_sum            'C32 H36 N6 O5'
_chemical_formula_weight         584.67
_chemical_name_systematic
;
3,3'-Diphenyl-1,1'-[2,2'-Oxybis(2,1-phenylene)]diurea N,N-dimethylformamide
disolvate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.4290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1035(2)
_cell_length_b                   8.1564(2)
_cell_length_c                   16.8881(3)
_cell_measurement_reflns_used    11759
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1487.65(5)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and SCALEPACK
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997), enCIFer (Allen <i>et al.</i>,  2004)
and
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16291
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.793
_refine_diff_density_min         -0.364
_refine_ls_extinction_coef       0.036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3643
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0514
_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^)+(0.0791P)^2^+0.5832P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1353
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                3337
_reflns_number_total             3643
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2678.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2217093
_cod_database_fobs_code          2217093