Two Cyanide-Bridged Mn(II)-Nb(IV) Coordination Chain Ferrimagnets Promoted by Interchain Ferromagnetic Interactions.
Magott, Michał; Tomkowiak, Hanna; Katrusiak, Andrzej; Nitek, Wojciech; Sieklucka, Barbara; Pinkowicz, Dawid; Inorganic chemistry 55 (2016) 5281–5286; doi:10.1021/acs.inorgchem.6b00269

data_4347516
_publ_section_title
;
 Two Cyanide-Bridged Mn(II)-Nb(IV) Coordination Chain Ferrimagnets
 Promoted by Interchain Ferromagnetic Interactions.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5281
_journal_page_last               5286
_journal_paper_doi               10.1021/acs.inorgchem.6b00269
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C152 H96 Mn8 N56 Nb4 O28'
_chemical_formula_weight         3966.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.553(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.994(2)
_cell_length_b                   54.523(7)
_cell_length_c                   19.801(3)
_cell_measurement_reflns_used    28081
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      3.18
_cell_volume                     17289(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker PHOTON50 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1046
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -63
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            130556
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        24.691
_diffrn_reflns_theta_max         24.691
_diffrn_reflns_theta_min         2.404
_diffrn_source                   'Mo sealed tube'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       block
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.160
_refine_diff_density_max         2.406
_refine_diff_density_min         -2.416
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.000156(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2261
_refine_ls_number_reflns         28576
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0882
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0367P)^2^+266.3723P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2110
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18096
_reflns_number_total             28576
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00269_si_003.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347516
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.762
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              38082
_shelx_hkl_checksum              67134