Macrocycle supported dimetallic lanthanide complexes with slow magnetic relaxation in Dy<sub>2</sub> analogues.
Shen, Fu-Xing; Pramanik, Kuheli; Brandão, Paula; Zhang, Yi-Quan; Jana, Narayan Ch; Wang, Xin-Yi; Panja, Anangamohan; Dalton transactions (Cambridge, England : 2003) 49 (2020) 14169–14179; doi:10.1039/d0dt02778b

data_7705454
_publ_section_title
;
 Macrocycle supported dimetallic lanthanide complexes with slow magnetic
 relaxation in Dy<sub>2</sub> analogues.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14169
_journal_page_last               14179
_journal_paper_doi               10.1039/d0dt02778b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C42 H40 Cl2 F12 Gd2 N4 O10'
_chemical_formula_weight         1374.18
_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-2018/3
_audit_update_record
;
2020-09-15 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.85(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.373(2)
_cell_length_b                   16.244(3)
_cell_length_c                   12.411(2)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.92
_cell_volume                     2449.9(8)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Mercury (Macrae et al 2008)'
_computing_publication_material  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            70685
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.510
_diffrn_reflns_theta_min         2.093
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.897
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       Block
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         7448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+2.8971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6422
_reflns_number_total             7448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02778b2.cif
_cod_data_source_block           Complex-6
_cod_depositor_comments
'Adding full bibliography for 7705453--7705458.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7705454
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.624
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              92001