Modulating the structural topologies from star-shape to cross-shape for Co–Dy heterometallic complexes with slow magnetic relaxation behavior
Wang, Hui-Sheng; Yu, Chun-Fang; Ye, Si-Qi; Chen, Yong; Liu, Xueru; Wu, Yanfang; Zhou, Pengfei; Zhang, Yi-Quan; CrystEngComm 25 (2023) 726–737; doi:10.1039/D2CE01381A

data_7246078
_publ_section_title
;
 Modulating the structural topologies from star-shape to cross-shape for
 Co--Dy heterometallic complexes with slow magnetic relaxation behavior
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              726
_journal_page_last               737
_journal_paper_doi               10.1039/D2CE01381A
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C44 H44 Co2 Dy2 N10 O23, 2CH3CN, 2.5H2O'
_chemical_formula_sum            'C48 H55 Co2 Dy2 N12 O25.5'
_chemical_formula_weight         1650.90
_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-2014/7
_audit_update_record
;
2021-08-08 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                103.072(2)
_cell_angle_beta                 97.912(2)
_cell_angle_gamma                100.201(2)
_cell_formula_units_Z            2
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_cell_length_b                   13.4630(19)
_cell_length_c                   19.444(3)
_cell_measurement_reflns_used    3903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.58
_cell_measurement_theta_min      2.19
_cell_volume                     2956.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.590
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       plate
_exptl_crystal_F_000             1634
_exptl_crystal_size_max          0.26
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_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.487
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10291
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.192
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0457
_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^)+(0.0198P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0895
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7258
_reflns_number_total             10291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01381a2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7246077--7246078.cif.'
_cod_original_formula_sum        'C48 H55 Co2 Dy2 N12 O25.50'
_cod_database_code               7246078
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              98405
_shelx_hkl_checksum              12351
_shelx_fab_checksum              15233