Tuning of magnetic properties of the 2D CN-bridged Ni<sup>II</sup>-Nb<sup>IV</sup> framework by incorporation of guest cations of alkali and alkaline earth metals.
Heczko, Michał; Reczyński, Mateusz; Näther, Christian; Nowicka, Beata; Dalton transactions (Cambridge, England : 2003) 50 (2021) 7537–7544; doi:10.1039/d1dt00367d

data_7707126
_publ_section_title
;
 Tuning of magnetic properties of the 2D CN-bridged
 Ni<sup>II</sup>-Nb<sup>IV</sup> framework by incorporation of guest
 cations of alkali and alkaline earth metals.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7537
_journal_page_last               7544
_journal_paper_doi               10.1039/d1dt00367d
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C46 H121 Ba N28 Nb2 Ni3 O24.5'
_chemical_formula_weight         1957.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-03-24 deposited with the CCDC.	2021-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1660(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.1987(6)
_cell_length_b                   15.7904(4)
_cell_length_c                   26.4099(7)
_cell_measurement_reflns_used    12292
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      3.01
_cell_volume                     8389.1(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_av_unetI/netI     0.0728
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            81022
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.108
_diffrn_reflns_theta_max         25.108
_diffrn_reflns_theta_min         2.317
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             4044
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.460
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.00005(2)
_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   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     950
_refine_ls_number_reflns         14788
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0236P)^2^+101.6155P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10278
_reflns_number_total             14788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00367d2.cif
_cod_data_source_block           6Ba
_cod_depositor_comments
'Adding full bibliography for 7707121--7707126.cif.'
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_original_formula_sum        'C46 H121 Ba N28 Nb2 Ni3 O24.50'
_cod_database_code               7707126
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.892
_shelx_res_checksum              59101
_shelx_hkl_checksum              63480