Super-Ionic Conductive Magnet Based on a Cyano-Bridged Mn‒Nb Bimetal Assembly
Imoto, Kenta; Nakagawa, Kosuke; Miyahara, Hiroyuki; Ohkoshi, Shin-ichi; Crystal Growth & Design 13 (2013) 4673–; doi:10.1021/cg400390b

data_4508393
_publ_section_title
;
 Super-Ionic Conductive Magnet Based on a Cyano-Bridged Mn--Nb Bimetal
 Assembly
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4673
_journal_paper_doi               10.1021/cg400390b
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C76 H98 Mn3 N40 Nb2 O12'
_chemical_formula_sum            'C76 H98 Mn3 N40 Nb2 O12'
_chemical_formula_weight         2114.50
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 103.2520(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   19.1498(6)
_cell_length_b                   17.7070(4)
_cell_length_c                   29.3088(7)
_cell_measurement_reflns_used    42116
_cell_measurement_temperature    90
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     9673.5(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90
_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  0.0351
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            46867
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.688
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4348.00
_exptl_crystal_size_max          0.273
_exptl_crystal_size_mid          0.256
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.830
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11058
_refine_ls_number_restraints     17
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0371P)^2^+50.7803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                10349
_reflns_number_total             11058
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg400390b_si_002.cif
_cod_data_source_block           121012MnNb4aminopy_LT
_cod_database_code               4508393