<i>r</i>-1,<i>t</i>-3-Bis[4-(dimethylamino)phenyl]-<i>c</i>-2,<i>t</i>-4-bis(pyridin-4-yl)cyclobutane
Zhang, Shuguang; Zhuang, Junpeng; Acta Crystallographica Section E 70 (2014) o311–; doi:10.1107/S1600536814002311

data_2239388
_publ_section_title
;
 <i>r</i>-1,<i>t</i>-3-Bis[4-(dimethylamino)phenyl]-<i>c</i>-2,<i>t</i>-4-bis(pyridin-4-yl)cyclobutane
;
_journal_coeditor_code           MW2110
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o311
_journal_paper_doi               10.1107/S1600536814002311
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C30 H32 N4'
_chemical_formula_moiety         'C30 H32 N4'
_chemical_formula_sum            'C30 H32 N4'
_chemical_formula_weight         448.60
_chemical_name_systematic
<i>r</i>-1,<i>t</i>-3-Bis[4-(dimethylamino)phenyl]-<i>c</i>-2,<i>t</i>-4-bis(pyridin-4-yl)cyclobutane
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 91.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.166(5)
_cell_length_b                   11.003(2)
_cell_length_c                   9.6330(19)
_cell_measurement_reflns_used    2660
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.896
_cell_measurement_theta_min      1.759
_cell_volume                     2454.4(8)
_computing_cell_refinement       '<i>CrystalClear</i> (Rigaku, 2009)'
_computing_data_collection       '<i>CrystalClear</i> (Rigaku, 2009)'
_computing_data_reduction        '<i>CrystalClear</i> (Rigaku, 2009)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 70 CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14966
_diffrn_reflns_theta_full        27.850
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrystalClear</i>; Rigaku, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.240
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       0.0115(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0689P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1209
_reflns_number_gt                2335
_reflns_number_total             2934
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mw2110sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239388
_cod_database_fobs_code          2239388