A heterobimetallic [MnCu] nanowheel modulated by a flexible bis-oxamate type ligand.
do Pim, Walace D.; de Faria, Érica N; Oliveira, Willian X. C.; Pinheiro, Carlos B.; Nunes, Wallace C.; Cano, Joan; Lloret, Francesc; Julve, Miguel; Stumpf, Humberto O.; Pereira, Cynthia L. M.; Dalton transactions (Cambridge, England : 2003) 44 (2015) 10939–10942; doi:10.1039/c5dt00996k

data_7035261
_publ_section_title
;
 A heterobimetallic [MnCu] nanowheel modulated by a flexible bis-oxamate
 type ligand.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10939
_journal_page_last               10942
_journal_paper_doi               10.1039/c5dt00996k
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'C104 H116 Cu5 Mn5 N10 O44 S7,3.74(C2 H6 O S),1(H2O)]'
_chemical_formula_sum            'C111.5 H140.5 Cu5 Mn5 N10 O48.75 S10.75'
_chemical_formula_weight         3337.88
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-05-05 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.528(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2646(19)
_cell_length_b                   31.545(2)
_cell_length_c                   23.7317(7)
_cell_measurement_reflns_used    19702
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.1972
_cell_measurement_theta_min      2.4117
_cell_volume                     17001.6(19)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinusz & Chapuis, 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scan'
_diffrn_orient_matrix_UB_11      0.0521555
_diffrn_orient_matrix_UB_12      0.0313906
_diffrn_orient_matrix_UB_13      0.0100727
_diffrn_orient_matrix_UB_21      0.0436443
_diffrn_orient_matrix_UB_22      -0.0374611
_diffrn_orient_matrix_UB_23      0.0070471
_diffrn_orient_matrix_UB_31      -0.002272
_diffrn_orient_matrix_UB_32      0.0007981
_diffrn_orient_matrix_UB_33      -0.0652914
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1135
_diffrn_reflns_av_unetI/netI     0.1070
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            131782
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.680
_diffrn_reflns_theta_max         67.213
_diffrn_reflns_theta_min         2.788
_exptl_absorpt_coefficient_mu    5.422
_exptl_absorpt_correction_T_max  0.677
_exptl_absorpt_correction_T_min  0.329
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'Dark Green'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Tabular
_exptl_crystal_F_000             6846
_exptl_crystal_recrystallization_method 'Slow diffusion'
_exptl_crystal_size_max          0.6018
_exptl_crystal_size_mid          0.2101
_exptl_crystal_size_min          0.125
_platon_squeeze_details
;
TITL MnCued
CELL   23.2646   31.5450   23.7317     90.00    102.53     90.00
SPGR P21/c
C101 0.916 0.448 0.338 !       6.92 eA-3
C102 0.127 0.930 0.199 !       6.76 eA-3
C103 0.976 0.233 0.944 !       5.19 eA-3
C104 0.990 0.765 0.036 !       5.04 eA-3
C105 0.063 0.041 0.226 !       4.90 eA-3
C106 0.313 0.225 0.027 !       4.78 eA-3
Q107 0.993 0.529 0.301 !       4.69 eA-3
C108 0.975 0.192 0.936 !       4.61 eA-3
Q109 0.007 0.462 0.716 !       4.54 eA-3
C110 0.796 0.728 0.026 !       4.47 eA-3
C111 0.134 0.526 0.690 !       4.29 eA-3
Q112 0.732 0.592 0.738 !       4.19 eA-3
Q113 0.810 0.533 0.880 !       4.07 eA-3
Q114 0.805 0.839 0.436 !       3.98 eA-3
Q115 0.250 0.304 0.682 !       3.95 eA-3
C116 0.868 0.977 0.937 !       3.68 eA-3
C117 0.121 0.593 0.637 !       3.66 eA-3
C118 0.085 0.486 0.543 !       3.60 eA-3
C119 0.110 0.556 0.774 !       3.56 eA-3
C120 0.938 0.075 0.786 !       3.53 eA-3
Q121 0.111 0.552 0.836 !       3.53 eA-3
C122 0.857 0.549 0.438 !       3.39 eA-3
C123 0.023 0.734 0.483 !       3.37 eA-3
Q124 0.125 0.354 0.372 !       3.37 eA-3
Q125 0.506 0.759 0.940 !       3.24 eA-3
C126 0.085 0.460 0.368 !       3.23 eA-3
C127 0.325 0.363 0.470 !       3.12 eA-3
C128 0.023 0.302 0.500 !       3.10 eA-3
C129 0.081 0.226 0.974 !       2.99 eA-3
C130 0.984 0.796 0.026 !       2.98 eA-3
C131 0.185 0.468 0.442 !       2.93 eA-3
Q132 0.733 0.955 0.690 !       2.93 eA-3
C133 0.877 0.558 0.392 !       2.88 eA-3
Q134 0.547 0.063 0.059 !       2.84 eA-3
C135 0.319 0.416 0.448 !       2.83 eA-3
C136 0.917 0.984 0.944 !       2.75 eA-3
C137 0.681 0.819 0.060 !       2.72 eA-3
C138 0.718 0.854 0.205 !       2.60 eA-3
C139 0.033 0.789 0.006 !       2.56 eA-3
C140 0.273 0.071 0.835 !       2.53 eA-3
C141 0.196 0.029 0.933 !       2.48 eA-3
C142 0.862 0.943 0.950 !       2.48 eA-3
C143 0.296 0.511 0.442 !       2.47 eA-3
C144 0.049 0.915 0.145 !       2.45 eA-3
C145 0.146 0.045 0.142 !       2.44 eA-3
C146 0.883 0.636 0.465 !       2.39 eA-3
C147 0.969 0.094 0.870 !       2.39 eA-3
C148 0.688 0.649 0.514 !       2.35 eA-3
Q149 0.758 0.531 0.666 !       2.35 eA-3
C150 0.875 0.780 0.005 !       2.35 eA-3
Q151 0.704 0.534 0.166 !       2.35 eA-3
Q152 0.686 0.050 0.324 !       2.32 eA-3
C153 0.289 0.447 0.324 !       2.30 eA-3
Q154 0.584 0.659 0.793 !       2.28 eA-3
Q155 0.578 0.922 0.248 !       2.27 eA-3
C156 0.007 0.757 0.094 !       2.26 eA-3
C157 0.693 0.883 0.215 !       2.26 eA-3
C158 0.321 0.107 0.970 !       2.25 eA-3
C159 0.954 0.742 0.553 !       2.23 eA-3
C160 0.745 0.928 0.886 !       2.16 eA-3
Q161 0.306 0.165 0.429 !       2.12 eA-3
C162 0.745 0.663 0.606 !       2.12 eA-3
C163 0.139 0.432 0.587 !       2.10 eA-3
Q164 0.773 0.631 0.637 !       2.09 eA-3
C165 0.969 0.694 0.540 !       2.07 eA-3
C166 0.873 0.557 0.357 !       2.05 eA-3
Q167 0.662 0.031 0.308 !       2.01 eA-3
C168 0.321 0.150 0.956 !       2.01 eA-3
Q169 0.732 0.428 0.316 !       1.97 eA-3
C170 0.766 0.573 0.372 !       1.96 eA-3
C171 0.240 0.054 0.136 !       1.93 eA-3
Q172 0.437 0.906 0.901 !       1.93 eA-3
C173 0.961 0.455 0.389 !       1.92 eA-3
Q174 0.313 0.248 0.062 !       1.88 eA-3
C175 0.096 0.369 0.520 !       1.87 eA-3
C176 0.853 0.513 0.327 !       1.86 eA-3
C177 0.032 0.913 0.193 !       1.85 eA-3
C178 0.112 0.451 0.583 !       1.84 eA-3
Q179 0.772 0.056 0.157 !       1.83 eA-3
Q180 0.062 0.069 0.033 !       1.83 eA-3
C181 0.860 0.536 0.603 !       1.83 eA-3
C182 0.279 0.399 0.632 !       1.78 eA-3
Q183 0.397 0.181 0.629 !       1.78 eA-3
Q184 0.493 0.583 0.436 !       1.77 eA-3
Q185 0.749 0.415 0.695 !       1.77 eA-3
C186 0.803 0.790 0.143 !       1.74 eA-3
C187 0.844 0.961 0.885 !       1.74 eA-3
Q188 0.976 0.913 0.061 !       1.73 eA-3
C189 0.243 0.099-0.001 !       1.72 eA-3
C190 0.267 0.180 0.877 !       1.72 eA-3
C191 0.734 0.552 0.666 !       1.71 eA-3
C192 0.297 0.189 0.909 !       1.71 eA-3
C193 0.196 0.429 0.591 !       1.69 eA-3
Q194 0.149 0.414 0.389 !       1.66 eA-3
Q195 0.196 0.363 0.369 !       1.65 eA-3
C196 0.912 0.449 0.265 !       1.65 eA-3
Q197 0.768 0.733 0.339 !       1.65 eA-3
Q198 0.398 0.121 0.668 !       1.60 eA-3
Q199 0.397 0.053 0.284 !       1.59 eA-3
;
_refine_diff_density_max         3.077
_refine_diff_density_min         -1.711
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1605
_refine_ls_number_reflns         30147
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1659
_refine_ls_R_factor_gt           0.1107
_refine_ls_shift/su_max          0.060
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2962
_refine_ls_wR_factor_ref         0.3482
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18113
_reflns_number_total             30147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt00996k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7035261.cif.'
_cod_original_cell_volume        17001.8(19)
_cod_original_formula_sum        'C111.50 H140.50 Cu5 Mn5 N10 O48.75 S10.75'
_cod_database_code               7035261
_shelxl_version_number           2014-3
_shelx_res_checksum              22448
_platon_squeeze_void_probe_radius 1.20
_shelx_fab_checksum              95243