(<i>R</i>)-2,2'-Bis[<i>N</i>'-(3,5-dichlorophenyl)ureido]-1,1'-binaphthalene chloroform disolvate
Holakovský, Roman; Pojarová, Michaela; Dušek, Michal; Čejka, Jan; Císařová, Ivana; Acta Crystallographica Section E 67 (2011) o384–o385; doi:10.1107/S1600536810052657

data_2229171
_publ_section_title
;
 (<i>R</i>)-2,2'-Bis[<i>N</i>'-(3,5-dichlorophenyl)ureido]-1,1'-binaphthalene
 chloroform disolvate
;
_journal_coeditor_code           OM2383
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o384
_journal_page_last               o385
_journal_paper_doi               10.1107/S1600536810052657
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C34 H22 Cl4 N4 O2, 2C H Cl3'
_chemical_formula_moiety         'C34 H22 Cl4 N4 O2, 2(C H Cl3)'
_chemical_formula_sum            'C36 H24 Cl10 N4 O2'
_chemical_formula_weight         899.09
_chemical_name_systematic
;
(<i>R</i>)-2,2'-Bis[<i>N</i>'-(3,5-dichlorophenyl)ureido]-1,1'-binaphthalene
chloroform disolvate
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.71(3)
_cell_angle_beta                 110.90(3)
_cell_angle_gamma                103.98(3)
_cell_formula_units_Z            2
_cell_length_a                   11.879(2)
_cell_length_b                   12.445(3)
_cell_length_c                   15.039(3)
_cell_measurement_reflns_used    16629
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.73
_cell_volume                     1964.3(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       \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  0.037
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20566
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    0.749
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.584
_refine_ls_abs_structure_details 'Flack (1983), 7535 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     993
_refine_ls_number_reflns         16629
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+1.6951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                13656
_reflns_number_total             16629
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2383.cif
_cod_data_source_block           I
_cod_original_cell_volume        1964.4(9)
_cod_database_code               2229171
_cod_database_fobs_code          2229171