Weak intra- and intermolecular interactions in a binaphthol imine: an experimental charge-density study on (±)-8'-benzhydrylideneamino-1,1'-binaphthyl-2-ol
Farrugia, Louis J.; Kočovský, Pavel; Senn, Hans Martin; Vyskočil, Štěpán; Acta Crystallographica Section B 65 (2009) 757–769; doi:10.1107/S010876810903273X

data_2104633
_publ_section_title
;
 Weak intra- and intermolecular interactions in a binaphthol imine: an
 experimental charge-density study on
 (+-)-8'-benzhydrylideneamino-1,1'-binaphthyl-2-ol
;
_journal_coeditor_code           PI5002
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              757
_journal_page_last               769
_journal_paper_doi               10.1107/S010876810903273X
_journal_volume                  65
_journal_year                    2009
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C33 H23 N O'
_chemical_formula_sum            'C33 H23 N O'
_chemical_formula_weight         449.52
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '16-May-05 T17:49:12-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 102.6753(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.10550(10)
_cell_length_b                   11.67120(10)
_cell_length_c                   18.06270(10)
_cell_measurement_reflns_used    97904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      41.154
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     2284.13(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.97395E-2
_diffrn_orient_matrix_UB_12      0.795229E-1
_diffrn_orient_matrix_UB_13      0.458211E-1
_diffrn_orient_matrix_UB_21      0.655129E-1
_diffrn_orient_matrix_UB_22      0.333732E-1
_diffrn_orient_matrix_UB_23      -0.439945E-1
_diffrn_orient_matrix_UB_31      -0.36513E-1
_diffrn_orient_matrix_UB_32      0.287445E-1
_diffrn_orient_matrix_UB_33      -0.325672E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            358895
_diffrn_reflns_reduction_process
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        44
_diffrn_reflns_theta_max         50
_diffrn_reflns_theta_min         2.09
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  1.01
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            'pale straw yellow'
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.768
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1066
_refine_ls_number_reflns         19692
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.00001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.015
_reflns_number_gt                19025
_reflns_number_total             23246
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pi5002.cif
_cod_data_source_block           xd
_cod_database_code               2104633
_cod_database_fobs_code          2104633