3d‒4f Metallacrown complexes with a new sandwich core: synthesis, structures and single molecule magnet behavior
Chang, Wen-Wen; Yang, Hua; Tian, Hai-Quan; Li, Da-Cheng; Dou, Jian-Min; New Journal of Chemistry 44 (2020) 14145–14150; doi:10.1039/D0NJ00292E

data_7059818
_publ_section_title
;
 3d--4f Metallacrown complexes with a new sandwich core: synthesis,
 structures and single molecule magnet behavior
;
_journal_issue                   33
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14145
_journal_page_last               14150
_journal_paper_doi               10.1039/D0NJ00292E
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C33 H120 Cl3 Cu8 Er N16 O43'
_chemical_formula_weight         2211.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc25g03s
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-23 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.408(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.3758(8)
_cell_length_b                   20.6667(11)
_cell_length_c                   18.5033(10)
_cell_measurement_reflns_used    5403
_cell_measurement_temperature    132(4)
_cell_measurement_theta_max      70.1950
_cell_measurement_theta_min      4.2580
_cell_volume                     4330.8(5)
_computing_data_collection       'Bruker FRAMBO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      132(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1281
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_unetI/netI     0.0962
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16768
_diffrn_reflns_point_group_measured_fraction_full 0.799
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        66.041
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_diffrn_reflns_theta_min         3.214
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_exptl_absorpt_correction_T_min  0.3669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_description       block
_exptl_crystal_F_000             2250
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
_refine_diff_density_max         3.611
_refine_diff_density_min         -2.212
_refine_diff_density_rms         0.322
_refine_ls_abs_structure_details
;
 Flack x determined using 2327 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_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         12071
_refine_ls_number_restraints     2605
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.1126
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3232
_refine_ls_wR_factor_ref         0.3464
_reflns_Friedel_coverage         0.554
_reflns_Friedel_fraction_full    0.588
_reflns_Friedel_fraction_max     0.588
_reflns_number_gt                9142
_reflns_number_total             12071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj00292e2.cif
_cod_data_source_block           1_sq
_cod_depositor_comments
;Adding full bibliography for 7059818--7059819.cif.

 Adding full bibliography for 7059818--7059819.cif.
;
_cod_original_cell_volume        4330.8(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7059818
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.367
_shelx_estimated_absorpt_t_max   0.561
_shelx_res_checksum              99928
_shelx_fab_checksum              12695