The influence of organic bases and substituted groups on coordination structures affording two mononuclear Dy(iii) single-molecule magnets (SMMs) and a novel Dy(iii)–K(i) compound with unusually coordinated fluorine atoms
Shen, Nan; Liang, Jing; Qu, Xiaoni; Liu, Sha; Zhu, Lin; Zhang, Sheng; Chen, Ling; Zhang, Jiangwei; Hu, Dengwei; Yin, Bing; CrystEngComm 23 (2021) 4013–4027; doi:10.1039/D1CE00431J

data_7242718
_publ_section_title
;
 The influence of organic bases and substituted groups on coordination
 structures affording two mononuclear Dy(iii) single-molecule magnets
 (SMMs) and a novel Dy(iii)--K(i) compound with unusually coordinated
 fluorine atoms
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4013
_journal_page_last               4027
_journal_paper_doi               10.1039/D1CE00431J
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C51 H34 Dy F9 N4 O6'
_chemical_formula_weight         1132.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 115.257(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   45.840(2)
_cell_length_b                   19.6673(6)
_cell_length_c                   25.2882(11)
_cell_measurement_reflns_used    6542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9920
_cell_measurement_theta_min      3.5400
_cell_volume                     20619.1(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35746
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.243
_diffrn_reflns_theta_max         67.243
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_description       block
_exptl_crystal_F_000             9008
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.000046(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     1286
_refine_ls_number_reflns         18421
_refine_ls_number_restraints     4053
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1350
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.002
_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          0.2448
_refine_ls_wR_factor_ref         0.3027
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10375
_reflns_number_total             18421
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00431j2.cif
_cod_data_source_block           exp_8490_sq
_cod_depositor_comments
;
Adding full bibliography for 7242716--7242718.cif.

2024-11-08
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C102 H68 Dy2 F18 N8 O12'
_cod_original_formula_weight         2264.64
_cod_original_formula_units_Z            8
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242718
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.550
_shelx_estimated_absorpt_t_max   0.588
_shelx_res_checksum              31248
_shelx_hkl_checksum              62702
_shelx_fab_checksum              17964