An Enantiomerically Pure Schiff Base Ligand
Adnan S. Abu-Surrah; Timo V. Laine; Timo Repo; Riad Fawzi; Manfred Steimann; Bernhard Rieger; Acta Crystallographica Section C 53 (1997) 1458–1459; doi:10.1107/S0108270197006148

data_2006593
_publ_contact_author
;
 Bernhard Rieger
 Abteilung Makromolekulare Chemie
 Universit\"at Ulm
 D-89069 Ulm
 Germany
;
_publ_section_title
;
 An Enantiomerically Pure Schiff Base Ligand
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1458
_journal_page_last               1459
_journal_paper_doi               10.1107/S0108270197006148
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C26 H24 N4'
_chemical_formula_weight         392.49
_chemical_name_systematic
;
 (1R,2R)-(-)-N,N'-bis(quinoline-2-methylene)-1,2-cyclohexyldiimine
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.9320(10)
_cell_length_b                   15.120(5)
_cell_length_c                   23.564(6)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32
_cell_measurement_theta_min      15
_cell_volume                     2113.5(10)
_computing_cell_refinement       'Siemens P4 Software'
_computing_data_collection       'Siemens P4 Software (Siemens, 1991a)'
_computing_data_reduction        'XDISK (Siemens, 1991b)'
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans (Sheldrick, 1993)'
_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  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14322
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        6
_diffrn_standards_interval_count 58
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.116
_refine_ls_extinction_coef       0.0115(12)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.373
_refine_ls_goodness_of_fit_obs   1.486
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3711
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.373
_refine_ls_restrained_S_obs      1.486
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_obs          .0318
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; calc
 w = exp[5.00(sin\q/\l)^2^]/[\s^2^(Fo^2^)+(0.0349P)^2^]
 where P = (0.333Fo^2^ + 0.667Fc^2^)
;
_refine_ls_wR_factor_all         0.0715
_refine_ls_wR_factor_obs         .0677
_reflns_number_observed          2890
_reflns_number_total             3711
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1231.cif
_cod_data_source_block           rieger23
_cod_original_cell_volume        2114.0(10)
_cod_database_code               2006593