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_7246077
_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         'C102 H102 Co7 Dy N12 O28, 3CH3CN, 15H2O'
_chemical_formula_sum            'C108 H141 Co7 Dy N15 O43'
_chemical_formula_weight         2912.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-07-25 deposited with the CCDC.	2022-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.344(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.2569(10)
_cell_length_b                   19.2410(8)
_cell_length_c                   28.2143(14)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.3954
_cell_measurement_theta_min      2.9455
_cell_volume                     12378.9(10)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0613
_diffrn_reflns_av_unetI/netI     0.0609
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            67104
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.823
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.599
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6062
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_description       block
_exptl_crystal_F_000             5972
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.957
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1354
_refine_ls_number_reflns         21537
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0129P)^2^+130.2480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15343
_reflns_number_total             21537
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01381a2.cif
_cod_data_source_block           complex_1
_cod_depositor_comments
'Adding full bibliography for 7246077--7246078.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7246077
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              86093
_shelx_hkl_checksum              72585
_shelx_fab_checksum              17641