A cyanometallate- and carbonate-bridged dysprosium chain complex with a pentadentate macrocyclic ligand: synthesis, structure, and magnetism
Tan, Pengfei; Yang, Yimou; Lv, Wei; Jing, Rong; Cui, Huihui; Zheng, Shao-Jun; Chen, Lei; Yuan, Aihua; Chen, Xue-Tai; Zhao, Yuyuan; New Journal of Chemistry 46 (2022) 7892–7898; doi:10.1039/D2NJ00784C

data_7061434
_publ_section_title
;
 A cyanometallate- and carbonate-bridged dysprosium chain complex with a
 pentadentate macrocyclic ligand: synthesis, structure, and magnetism
;
_journal_issue                   17
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7892
_journal_page_last               7898
_journal_paper_doi               10.1039/D2NJ00784C
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C39 H51 Dy2 Fe N16 O4'
_chemical_formula_weight         1188.80
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2022-03-28 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.268(2)
_cell_angle_beta                 111.991(2)
_cell_angle_gamma                99.703(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4443(3)
_cell_length_b                   11.0826(3)
_cell_length_c                   13.4916(4)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.102
_cell_measurement_theta_min      2.164
_cell_volume                     1396.26(7)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            26912
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.778
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.4248
_exptl_absorpt_correction_T_min  0.3848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.350
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5459
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0245P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0591
_refine_ls_wR_factor_ref         0.0615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4454
_reflns_number_total             5459
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj00784c2.cif
_cod_data_source_block           DyChain
_cod_depositor_comments          'Adding full bibliography for 7061434.cif.'
_cod_database_code               7061434
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.385
_shelx_estimated_absorpt_t_max   0.425
_shelx_res_checksum              60754
_shelx_fab_checksum              97786