(1<i>R</i>,2<i>R</i>)-(‒)-[Bis(3,5-di-<i>tert</i>-butylsalicylidene)-1,2-cyclohexanediamine]chloromanganese(III), an (<i>R</i>,<i>R</i>)-Jacobsen catalyst
Yoon, Jae Woong; Yoon, Tae-Sung; Lee, Soon Won; Shin, Whanchul; Acta Crystallographica Section C 55 (1999) 1766–1769; doi:10.1107/S0108270199009397

data_2009105
_publ_section_title
;(1<i>R</i>,2<i>R</i>)-(--)-[Bis(3,5-di-<i>tert</i>-butylsalicylidene)-1,2-cyclohexanediamine]chloromanganese(III),
 an (<i>R</i>,<i>R</i>)-Jacobsen catalyst
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1766
_journal_page_last               1769
_journal_paper_doi               10.1107/S0108270199009397
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Mn Cl (C36 H52 N2 O2)]'
_chemical_formula_moiety         'C36 H52 Cl Mn N2 O2'
_chemical_formula_sum            'C36 H52 Cl Mn N2 O2'
_chemical_formula_weight         635.19
_chemical_name_common            '(R,R)-Jacobsen's Catalyst'
_chemical_name_systematic
;
(1R,2R)-(-)-1,2-Cyclohexanediamino-N,N'-bis(3,5-di-t-butyl-salicylidene)
manganese(III) chloride: A Jacobsen's Catalyst
;
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0824(19)
_cell_length_b                   18.808(3)
_cell_length_c                   29.608(5)
_cell_measurement_reflns_used    49
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.62
_cell_measurement_theta_min      2.21
_cell_volume                     7285(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1995)'
_computing_data_reduction        'SHELXTL (Bruker, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \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_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7745
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.467
_exptl_absorpt_correction_T_max  0.756
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scan (North et al., 1968)'
_exptl_crystal_colour            'Dark brown'
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.64
_exptl_crystal_size_min          0.60
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.216
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     757
_refine_ls_number_reflns         7745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0783P)^2^+1.9535P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.138
_reflns_number_gt                6237
_reflns_number_total             7745
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf1320.cif
_cod_data_source_block           psimn
_cod_original_cell_volume        7285.2(19)
_cod_database_code               2009105