Magnetic interactions controlled by light in the family of Fe(II)-M(IV) (M = Mo, W, Nb) hybrid organic-inorganic frameworks
Magott, Michał; Ceglarska, Magdalena; Rams, Michał; Sieklucka, Barbara; Pinkowicz, Dawid; Dalton Transactions  (2022) –; doi:10.1039/D2DT00777K

data_7710332
_publ_section_title
;
 Magnetic interactions controlled by light in the family of Fe(II)-M(IV)
 (M = Mo, W, Nb) hybrid organic-inorganic frameworks
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00777K
_journal_year                    2022
_chemical_formula_sum            'C28 H36 Fe2 N12 Nb O17'
_chemical_formula_weight         1017.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-04-13 deposited with the CCDC.	2022-05-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.618(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0334(3)
_cell_length_b                   20.5187(3)
_cell_length_c                   16.0049(2)
_cell_measurement_reflns_used    6692
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.258
_cell_measurement_theta_min      1.779
_cell_volume                     4176.79(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL, Mercury'
_computing_publication_material  'Bruker SHELXTL, Mercury'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.907
_diffrn_measurement_device_type
'dectris-CrysAlisPro-abstract goniometer imported dectris images'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6754
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.907
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16914
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.907
_diffrn_reflns_theta_full        23.906
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         1.790
_diffrn_source                   'ESRF BM01'
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  1.480
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_description       needle
_exptl_crystal_F_000             2068
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.246
_refine_diff_density_min         -2.285
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.4578P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1409
_refine_ls_wR_factor_ref         0.1491
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4867
_reflns_number_total             5886
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00777k2.cif
_cod_data_source_block           Fe2Nb
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710332
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              90930
_shelx_hkl_checksum              81422