4-(4-Chlorophenyl)-2,6-bis(1<i>H</i>-indol-3-yl)-1,4-dihydropyridine-3,5-dicarbonitrile ethanol monosolvate
Zhu, Song-Lei; Zheng, Jun-Nian; Acta Crystallographica Section E 68 (2012) o1300–o1301; doi:10.1107/S1600536812013906

data_2234608
_publ_section_title
;
 4-(4-Chlorophenyl)-2,6-bis(1<i>H</i>-indol-3-yl)-1,4-dihydropyridine-3,5-dicarbonitrile
 ethanol monosolvate
;
_journal_coeditor_code           GK2473
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1300
_journal_page_last               o1301
_journal_paper_doi               10.1107/S1600536812013906
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C29 H18 Cl N5, C2 H6 O'
_chemical_formula_moiety         'C29 H18 Cl N5, C2 H6 O'
_chemical_formula_sum            'C31 H24 Cl N5 O'
_chemical_formula_weight         518.00
_chemical_melting_point_gt       573
_chemical_name_systematic
;
4-(4-Chlorophenyl)-2,6-bis(1<i>H</i>-indol-3-yl)-1,4-dihydropyridine-
3,5-dicarbonitrile ethanol monosolvate
;
_space_group_IT_number           2
_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                87.714(7)
_cell_angle_beta                 83.297(6)
_cell_angle_gamma                89.576(7)
_cell_formula_units_Z            2
_cell_length_a                   9.2133(17)
_cell_length_b                   11.611(2)
_cell_length_c                   12.473(2)
_cell_measurement_reflns_used    4662
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     1324.1(4)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976)  and PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12971
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.11
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.708
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0408P)^2^+0.8429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1123
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                4095
_reflns_number_total             4803
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gk2473.cif
_cod_data_source_block           I
_cod_database_code               2234608
_cod_database_fobs_code          2234608