Manganese- and Lanthanide-Based 1D Chiral Coordination Polymers as an Enantioselective Catalyst for Sulfoxidation.
Yadav, Munendra; Bhunia, Asamanjoy; Jana, Salil K.; Roesky, Peter W.; Inorganic chemistry 55 (2016) 2701–2708; doi:10.1021/acs.inorgchem.5b02234

data_4346851
_publ_contact_author
;
      Prof. Dr. Peter W. Roesky
      Karlsruher Institut fuer Technologie (KIT)
      Institut fuer Anorganische Chemie
      Lehrstuhl fuer Anorganische Funktionsmaterialien
      Engesserstr. 15, Geb. 30.45
      76131 Karlsruhe 
      Bundesrepublik Deutschland
;
_publ_section_title
;
 Manganese- and Lanthanide-Based 1D Chiral Coordination Polymers as an
 Enantioselective Catalyst for Sulfoxidation.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2701
_journal_page_last               2708
_journal_paper_doi               10.1021/acs.inorgchem.5b02234
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C62 H82 Cl2 Mn2 N12 Nd2 O26, (H2O)'
_chemical_formula_sum            'C62 H84 Cl2 Mn2 N12 Nd2 O27'
_chemical_formula_weight         1898.65
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.82(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.763(7)
_cell_length_b                   10.803(2)
_cell_length_c                   25.554(5)
_cell_measurement_reflns_used    22477
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      1.37
_cell_volume                     8209(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.1781
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            45633
_diffrn_reflns_point_group_measured_fraction_full 0.956
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.851
_diffrn_reflns_theta_min         1.370
_exptl_absorpt_coefficient_mu    1.688
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_correction_T_min  0.8173
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       prism
_exptl_crystal_F_000             3648
_exptl_crystal_size_max          0.146
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.108
_refine_diff_density_max         1.404
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Flack x determined using 2902 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.092(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         16582
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1353
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0667P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1761
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.907
_reflns_Friedel_fraction_max     0.882
_reflns_number_gt                9472
_reflns_number_total             16582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02234_si_003.cif
_cod_data_source_block           2
_cod_original_cell_volume        8210(3)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4346851
_shelxl_version_number           2013-2
_shelx_res_checksum              33854
_shelx_hkl_checksum              22508