(1<i>R</i>,2<i>R</i>)-({-})-<i>N</i>,<i>N</i>'-Bis(3,5-di-<i>tert</i>-butylsalicylidene)-1,2-cyclohexanediamine: a Salen Ligand of Jacobsen's Catalyst
Yoon, Jae Woong; Yoon, Tae-Sung; Shin, Whanchul; Acta Crystallographica Section C 53 (1997) 1685–1687; doi:10.1107/S0108270197006379

data_2006715
_publ_section_title
;(1<i>R</i>,2<i>R</i>)-({-})-<i>N</i>,<i>N</i>'-Bis(3,5-di-<i>tert</i>-butylsalicylidene)-1,2-cyclohexanediamine:
 a Salen Ligand of Jacobsen's Catalyst
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1685
_journal_page_last               1687
_journal_paper_doi               10.1107/S0108270197006379
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C36 H54 N2 O2'
_chemical_formula_sum            'C36 H54 N2 O2'
_chemical_formula_weight         546.84
_chemical_name_common            '(R,R)-Jacobsen Ligand'
_chemical_name_systematic
;
 (1R,2R)-(-)-1,2-Cyclohexanediamino-N,N'-bis(3,5-di-t-butyl-salicylidene)
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7832(9)
_cell_length_b                   18.3250(3)
_cell_length_c                   27.7510(4)
_cell_measurement_reflns_used    32
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      13.3
_cell_measurement_theta_min      4.4
_cell_volume                     3449.5(5)
_computing_cell_refinement       'a local program (Yoon, Kim & Shin, 1994)'
_computing_data_collection       'a local program (Yoon, Kim & Shin, 1994)'
_computing_data_reduction        'a local program (Yoon, Kim & Shin, 1994)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            3469
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.33
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.053
_exptl_crystal_density_meas      1.07
_exptl_crystal_density_method    flotation
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.210
_refine_ls_abs_structure_details
;
assumed rather than determined
;
_refine_ls_abs_structure_Flack   -4.(4)
_refine_ls_extinction_coef       0.0065(13)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   1.065
_refine_ls_goodness_of_fit_obs   1.021
_refine_ls_hydrogen_treatment
'H atoms were treated by a mixture of independent and constrained refinement'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         3462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_restrained_S_obs      1.021
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_obs          .0592
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0884P)^2^+1.5982P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2022
_refine_ls_wR_factor_obs         .1356
_reflns_number_observed          1941
_reflns_number_total             3469
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1304.cif
_cod_data_source_block           RRJL
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0884P)^2^+1.5982P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0884P)^2^+1.5982P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3449.5(9)
_cod_database_code               2006715