Molecular self-recognition: a chiral [Mn(II)6] wheel via donor-acceptor pi^...^pi contacts and H-bonds
L. A. Barrios; J. Salinas-Uber; O. Roubeau; S. J. Teat; G. Aromi; Chem.Commun. 51 (2015) 4631–; doi:10.1039/C5cc00142K

data_7116666
_publ_section_title
;
 Molecular self-recognition: a chiral [Mn(II)6] wheel via donor-acceptor
 pi^...^pi contacts and H-bonds
;
_journal_name_full               Chem.Commun.
_journal_page_first              4631
_journal_paper_doi               10.1039/C5cc00142K
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         '2(C70 H40 Mn3 N10 O8), 2(C4 H8 O)'
_chemical_formula_sum            'C148 H96 Mn6 N20 O18'
_chemical_formula_weight         2772.08
_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   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2014-09-01 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.375(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.159(4)
_cell_length_b                   13.925(2)
_cell_length_c                   41.043(5)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      2.65
_cell_volume                     14353(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            136525
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        27.100
_diffrn_reflns_theta_max         27.189
_diffrn_reflns_theta_min         2.608
_exptl_absorpt_coefficient_mu    0.730
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       'thick losange plate'
_exptl_crystal_F_000             5672
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_platon_squeeze_details
;
;
_refine_diff_density_max         1.508
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1784
_refine_ls_number_reflns         24403
_refine_ls_number_restraints     433
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.1132
_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^)+(0.0953P)^2^+85.2245P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2767
_refine_ls_wR_factor_ref         0.2829
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20832
_reflns_number_total             24403
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc00142k2.cif
_cod_data_source_block           lb592
_cod_database_code               7116666
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.978
_shelxl_version_number           2013-2
_shelx_res_checksum              75434