1,3-Bis{(+)-(<i>S</i>)-[1-(1-naphthyl)ethyl]iminomethyl}benzene dichloromethane solvate
Espinosa Leija, Armando; Hernández, Guadalupe; Cruz, Sandra; Bernès, Sylvain; Gutiérrez, René; Acta Crystallographica Section E 65 (2009) o1316–; doi:10.1107/S1600536809017528

data_2222002
_publ_section_title
;
 1,3-Bis{(+)-(<i>S</i>)-[1-(1-naphthyl)ethyl]iminomethyl}benzene
 dichloromethane solvate
;
_journal_coeditor_code           FJ2198
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1316
_journal_paper_doi               10.1107/S1600536809017528
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C32 H28 N2, C H2 Cl2'
_chemical_formula_moiety         'C32 H28 N2, C H2 Cl2'
_chemical_formula_sum            'C33 H30 Cl2 N2'
_chemical_formula_weight         525.49
_chemical_melting_point          343
_chemical_name_systematic
;
1,3-Bis{(+)-(<i>S</i>)-[1-(1-naphthyl)ethyl]iminomethyl}benzene
dichloromethane solvate
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.550(2)
_cell_length_b                   20.706(6)
_cell_length_c                   7.972(3)
_cell_measurement_reflns_used    51
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      11.91
_cell_measurement_theta_min      4.04
_cell_volume                     1411.3(7)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\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  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6308
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.97
_diffrn_standards_decay_%        2.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.95413
_exptl_absorpt_correction_T_min  0.93260
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.162
_refine_ls_abs_structure_details 'Flack (1983), 1028 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       0.036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0833P)^2^+0.2257P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1863
_reflns_number_gt                1428
_reflns_number_total             2497
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2198.cif
_cod_data_source_block           I
_cod_database_code               2222002
_cod_database_fobs_code          2222002