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_7710331
_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 O17 W'
_chemical_formula_weight         1108.24
_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                 101.8440(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9768(3)
_cell_length_b                   20.3701(5)
_cell_length_c                   15.7622(6)
_cell_measurement_reflns_used    13203
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.48
_cell_measurement_theta_min      3.21
_cell_volume                     4077.9(2)
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0358
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20717
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.486
_diffrn_reflns_theta_max         24.486
_diffrn_reflns_theta_min         3.313
_exptl_absorpt_coefficient_mu    3.601
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.636
_refine_diff_density_min         -1.003
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         3363
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.151
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0234
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+21.0960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0441
_refine_ls_wR_factor_ref         0.0448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3191
_reflns_number_total             3363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00777k2.cif
_cod_data_source_block           Fe2W
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7710331
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.466
_shelx_estimated_absorpt_t_max   0.869
_shelx_res_checksum              30940
_shelx_hkl_checksum              31406