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_7242716
_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            'C45 H36 Dy F9 N2 O6'
_chemical_formula_weight         1034.26
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-04-23 deposited with the CCDC.	2021-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.836(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4747(7)
_cell_length_b                   26.5116(14)
_cell_length_c                   15.3274(9)
_cell_measurement_reflns_used    2016
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      48.2010
_cell_measurement_theta_min      3.3910
_cell_volume                     4527.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_av_sigmaI/netI    0.1614
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15990
_diffrn_reflns_theta_full        67.25
_diffrn_reflns_theta_max         67.25
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    9.579
_exptl_absorpt_correction_T_max  0.5536
_exptl_absorpt_correction_T_min  0.5145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.638
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00091(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         8107
_refine_ls_number_restraints     1704
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.1743
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2830
_reflns_number_gt                3375
_reflns_number_total             8107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ce00431j2.cif
_cod_data_source_block           exp_8454
_cod_depositor_comments
'Adding full bibliography for 7242716--7242718.cif.'
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7242716