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_4512638
_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_sum            'C33 H43.5 Cr F Mn N O19'
_chemical_formula_weight         884.13
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.3408(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.8907(6)
_cell_length_b                   14.2315(4)
_cell_length_c                   32.9968(10)
_cell_measurement_temperature    123(2)
_cell_volume                     7929.6(4)
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0787
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            76723
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.9670
_exptl_absorpt_correction_T_min  0.8493
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3668
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.895
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         18089
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+3.8382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1566
_reflns_number_gt                10884
_reflns_number_total             18089
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501560z_si_003.cif
_cod_data_source_block           dch_3d
_cod_depositor_comments
'Adding full bibliography for 4512637--4512638.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C33 H43.50 Cr F Mn N O19'
_cod_database_code               4512638