Crystal structures of the 2:2 complex of 1,1'-(1,2-phenylene)bis(3-<i>m</i>-tolylurea) and tetrabutylammonium chloride or bromide
Huang, Chao; Wang, Ruyu; Shu, Xi; Fan, Yu; Qi, Yue; Li, Shoujian; Xia, Chuanqin; Acta Crystallographica Section E 73 (2017) 1316–1319; doi:10.1107/S2056989017009951

data_2242277
_publ_section_title
;
 Crystal structures of the 2:2 complex of
 1,1'-(1,2-phenylene)bis(3-<i>m</i>-tolylurea) and tetrabutylammonium
 chloride or bromide
;
_journal_coeditor_code           IM2480
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1316
_journal_page_last               1319
_journal_paper_doi               10.1107/S2056989017009951
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C16 H36 N +, Br -, C22 H22 N4 O2'
_chemical_formula_moiety         'C16 H36 N +, Br -, C22 H22 N4 O2'
_chemical_formula_sum            'C38 H58 Br N5 O2'
_chemical_formula_weight         696.80
_chemical_name_systematic
;
Tetrabutylammonium bromide--1,1'-(1,2-phenylene)bis(3-<i>m</i>-tolylurea)
(1/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_cell_angle_alpha                90
_cell_angle_beta                 91.0672(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5879(2)
_cell_length_b                   20.3165(5)
_cell_length_c                   18.0828(3)
_cell_measurement_reflns_used    7946
_cell_measurement_temperature    293.57(10)
_cell_measurement_theta_max      72.5750
_cell_measurement_theta_min      4.7180
_cell_volume                     3889.10(14)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>olex2.refine</i> (Bourhis et al., 2015)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      294
_diffrn_detector_area_resol_mean 15.9595
_diffrn_measured_fraction_theta_full 0.9845
_diffrn_measured_fraction_theta_max 0.9844
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21853
_diffrn_reflns_theta_full        72.4558
_diffrn_reflns_theta_max         72.46
_diffrn_reflns_theta_min         4.35
_exptl_absorpt_coefficient_mu    1.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.1900
_exptl_crystal_description       plate
_exptl_crystal_F_000             1489.0393
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.0238
_refine_diff_density_min         -0.5361
_refine_ls_goodness_of_fit_ref   1.0325
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    92
_refine_ls_number_parameters     421
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0325
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0625
_refine_ls_shift/su_max          0.0031
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1213P)^2^+0.5505P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1849
_reflns_number_gt                6081
_reflns_number_total             7582
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            im2480sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        3889.11(14)
_cod_database_code               2242277
_cod_database_fobs_code          2242277