A Family of Octahedral Magnetic Molecules Based on [Nb(IV)(CN)8](4).
Arczyński, Mirosław; Rams, Michał; Stanek, Jan; Fitta, Magdalena; Sieklucka, Barbara; Dunbar, Kim R.; Pinkowicz, Dawid; Inorganic chemistry 56 (2017) 4021–4027; doi:10.1021/acs.inorgchem.6b03134

data_4345608
_publ_section_title
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 A Family of Octahedral Magnetic Molecules Based on [Nb(IV)(CN)8](4).
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4021
_journal_page_last               4027
_journal_paper_doi               10.1021/acs.inorgchem.6b03134
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C144 H128 Mn4 N32 Nb2'
_chemical_formula_weight         2712.36
_chemical_name_systematic
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 ?
;
_space_group_IT_number           80
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw'
_symmetry_space_group_name_H-M   'I 41'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            8
_cell_length_a                   23.621(5)
_cell_length_b                   23.621(5)
_cell_length_c                   62.101(5)
_cell_measurement_reflns_used    28523
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.04
_cell_measurement_theta_min      2.30
_cell_volume                     34649(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker ApexII CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0499
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       62
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            82757
_diffrn_reflns_theta_full        20.87
_diffrn_reflns_theta_max         20.87
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_T_max  0.7445
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.040
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11184
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         1.898
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.51(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1640
_refine_ls_number_reflns         18167
_refine_ls_number_restraints     334
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0844
_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^)+(0.1848P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2352
_reflns_number_gt                15242
_reflns_number_total             18167
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic6b03134_si_004.cif
_cod_data_source_block           Mn4Nb2
_cod_depositor_comments
;

2021-04-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
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_cod_original_formula_sum            'C288 H256 Mn8 N64 Nb4'
_cod_original_formula_weight         5424.73
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      I41
_cod_database_code               4345608