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_4346852
_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 O26 Sm2, (H2O)'
_chemical_formula_sum            'C62 H84 Cl2 Mn2 N12 O27 Sm2'
_chemical_formula_weight         1810.89
_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                 114.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.571(7)
_cell_length_b                   10.734(2)
_cell_length_c                   25.464(5)
_cell_measurement_reflns_used    49186
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.22
_cell_measurement_theta_min      1.38
_cell_volume                     8087(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 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            31488
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.745
_diffrn_reflns_theta_min         1.376
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  0.7646
_exptl_absorpt_correction_T_min  0.6360
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   numerical
_exptl_crystal_colour            redbrown
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_description       prism
_exptl_crystal_F_000             3664
_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.219
_exptl_crystal_size_min          0.177
_refine_diff_density_max         2.239
_refine_diff_density_min         -4.282
_refine_diff_density_rms         0.238
_refine_ls_abs_structure_details
;
 Flack x determined using 7591 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.186(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         17138
_refine_ls_number_restraints     142
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0980
_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^)+(0.0381P)^2^+352.5583P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2409
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                16704
_reflns_number_total             17138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02234_si_004.cif
_cod_data_source_block           my676c2
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4346852
_shelxl_version_number           2013-2
_shelx_res_checksum              32190
_shelx_hkl_checksum              58604