Three-Dimensional Architectures of [MnIICrIII(oxalate)3]−Complexes with Cage-Type Networks Surrounding Supramolecular Cations
Endo, Toru; Kubo, Kazuya; Yoshitake, Masashi; Noro, Shin-ichiro; Hoshino, Norihisa; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Crystal Growth & Design 15 (2015) 1186–; doi:10.1021/cg501560z

data_4512637
_publ_section_title
;
 Three-Dimensional Architectures of [MnIICrIII(oxalate)3]&#x2212;Complexes
 with Cage-Type Networks Surrounding Supramolecular Cations
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1186
_journal_paper_doi               10.1021/cg501560z
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C53 H65 Cr2 Mn2 N3 O37'
_chemical_formula_sum            'C53 H65 Cr2 Mn2 N3 O37'
_chemical_formula_weight         1549.96
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.497(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   24.8834(5)
_cell_length_b                   22.8378(5)
_cell_length_c                   24.3802(6)
_cell_measurement_reflns_used    74792
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.38
_cell_measurement_theta_min      3.00
_cell_volume                     13351.1(7)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            102064
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             6384.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.05
_refine_diff_density_min         -0.67
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     2078
_refine_ls_number_reflns         23471
_refine_ls_number_restraints     2391
_refine_ls_R_factor_gt           0.0907
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1451P)^2^+40.6113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2762
_reflns_number_gt                16119
_reflns_number_total             23471
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg501560z_si_002.cif
_cod_data_source_block           090122mB-PDA-CrMn
_cod_depositor_comments
'Adding full bibliography for 4512637--4512638.cif.'
_cod_database_code               4512637