Antiferromagnetic exchange and long-range magnetic ordering in supramolecular networks constructed of hexacyanido-bridged LnIII(3-pyridone)‒CrIII (Ln = Gd, Tb) chains
Chorazy, Szymon; Rams, Michał; Wyczesany, Maciej; Nakabayashi, Koji; Ohkoshi, Shin-ichi; Sieklucka, Barbara; CrystEngComm 20 (2018) 1271–; doi:10.1039/C7CE02077E

data_7229947
_publ_section_title
;
 Antiferromagnetic exchange and long-range magnetic ordering in
 supramolecular networks constructed of hexacyanido-bridged
 LnIII(3-pyridone)--CrIII (Ln = Gd, Tb) chains
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1271
_journal_paper_doi               10.1039/C7CE02077E
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C16 H20 Cr Gd N8 O7'
_chemical_formula_sum            'C16 H20 Cr Gd N8 O7'
_chemical_formula_weight         645.65
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2017-04-02T22:22:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-11-19 deposited with the CCDC.
2018-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.0730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.8663(5)
_cell_length_b                   9.3487(3)
_cell_length_c                   18.1863(6)
_cell_measurement_reflns_used    11075
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.449
_cell_measurement_theta_min      3.143
_cell_measurement_wavelength     0.71075
_cell_volume                     2423.04(14)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11075
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         3.143
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.213
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.77
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.23
_refine_diff_density_min         -1.609
_refine_diff_density_rms         0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.388
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     187
_refine_ls_number_reflns         2736
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_all          0.0232
_refine_ls_R_factor_gt           0.0194
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0374P)^2^+17.7610P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.092
_reflns_Friedel_coverage         0
_reflns_number_gt                2613
_reflns_number_total             2736
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce02077e2.cif
_cod_data_source_block           GdCr
_cod_depositor_comments
'Adding full bibliography for 7229947--7229948.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7229947
_shelx_estimated_absorpt_t_min   0.467
_shelx_estimated_absorpt_t_max   0.783