Bis{4-[(3-phenylallylidene)amino]cyclohexyl}methane trichloromethane solvate
Menzel, Roberto; Göbel, Angela; Görls, Helmar; Imhof, Wolfgang; Acta Crystallographica Section E 64 (2008) o2362–; doi:10.1107/S1600536808037380

data_2220213
_publ_section_title
;
 Bis{4-[(3-phenylallylidene)amino]cyclohexyl}methane trichloromethane
 solvate
;
_journal_coeditor_code           HG2433
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2362
_journal_paper_doi               10.1107/S1600536808037380
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C31 H38 N2, C H Cl3'
_chemical_formula_moiety         'C31 H38 N2, C H Cl3'
_chemical_formula_sum            'C32 H39 Cl3 N2'
_chemical_formula_weight         558.03
_chemical_name_systematic
;
Bis{4-[(3-phenylallylidene)amino]cyclohexyl}methane trichloromethane solvate
;
_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                80.427(2)
_cell_angle_beta                 85.050(3)
_cell_angle_gamma                78.600(2)
_cell_formula_units_Z            4
_cell_length_a                   11.7987(6)
_cell_length_b                   15.7755(7)
_cell_length_c                   17.1014(6)
_cell_measurement_reflns_used    21966
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      1.76
_cell_volume                     3072.1(2)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_publication_material  'XP (Siemens, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \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  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21966
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         13946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1674
_refine_ls_R_factor_gt           0.0871
_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^)+(0.0937P)^2^+3.8368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2452
_reflns_number_gt                7422
_reflns_number_total             13946
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2433.cif
_cod_data_source_block           I
_cod_database_code               2220213
_cod_database_fobs_code          2220213