(<i>RS</i>,<i>SR</i>)-<i>N</i>,<i>N</i>'-Bis(2-hydroxybenzyl)-1,2-diphenylethylenediamine
Hoshina, Gakuse; Ohba, Shigeru; Tsuchimoto, Masanobu; Acta Crystallographica Section C 55 (1999) IUC9900030–; doi:10.1107/S0108270199099552

data_2008415
_publ_section_title
(<i>RS</i>,<i>SR</i>)-<i>N</i>,<i>N</i>'-Bis(2-hydroxybenzyl)-1,2-diphenylethylenediamine
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900030
_journal_paper_doi               10.1107/S0108270199099552
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C28 H28 N2 O2'
_chemical_formula_sum            'C28 H28 N2 O2'
_chemical_formula_weight         424.54
_chemical_name_common
N,N'-bis(2-hydroxybenzyl)-1,2-diphenylethylenediamine
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.60(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.361(3)
_cell_length_b                   16.269(4)
_cell_length_c                   9.622(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    299
_cell_measurement_theta_max      14.2
_cell_measurement_theta_min      12.8
_cell_volume                     1142.2(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation & Rigaku Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku Corporation, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      299
_diffrn_measurement_device_type  'Rigaku AFC-5'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku shield tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.040
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2419
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         26.0
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   \Y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             452.00
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2239
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.125
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0843P)^2^+0.7660P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.201
_reflns_number_gt                1338
_reflns_number_total             2239
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qb0084.cif
_cod_data_source_block           H4-salen
_cod_original_cell_volume        1142.2(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2008415