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_4347514
_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_moiety         'C152 H96 Mn8 N56 Nb4 O8, 15 (H2 O)'
_chemical_formula_sum            'C152 H126 Mn8 N56 Nb4 O23'
_chemical_formula_weight         3916.24
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 109.747(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9114(13)
_cell_length_b                   54.510(3)
_cell_length_c                   20.0183(11)
_cell_measurement_reflns_used    38713
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      89.765
_cell_measurement_theta_min      5.939
_cell_volume                     17368(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.36.20'
_computing_molecular_graphics    mercury
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.2441
_diffrn_reflns_av_unetI/netI     0.2988
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -70
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            174630
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         89.765
_diffrn_reflns_theta_min         5.939
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.287
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7912
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         5.788
_refine_diff_density_min         -1.518
_refine_diff_density_rms         0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2233
_refine_ls_number_reflns         37806
_refine_ls_number_restraints     319
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.3567
_refine_ls_R_factor_gt           0.1701
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3789
_refine_ls_wR_factor_ref         0.4953
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11498
_reflns_number_total             37806
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b00269_si_004.cif
_cod_data_source_block           200K
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4347514
_shelx_res_checksum              49859
_shelx_hkl_checksum              92057