Tunable magnetic anisotropy in luminescent cyanido-bridged {Dy2Pt3} molecules incorporating heteroligand PtIV linkers
Puzan, Agnieszka; Zychowicz, Mikolaj; Wang, Junhao; Zakrzewski, Jakub J.; Reczyński, Mateusz; Ohkoshi, Shin-ichi; Chorazy, Szymon; Dalton Transactions  (2021) –; doi:10.1039/D1DT03071J

data_7708583
_publ_section_title
;
 Tunable magnetic anisotropy in luminescent cyanido-bridged {Dy2Pt3}
 molecules incorporating heteroligand PtIV linkers
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03071J
_journal_year                    2021
_chemical_formula_sum            'C36 H72 Br2 N6 Pt'
_chemical_formula_weight         943.90
_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-2014/7
_audit_update_record
;
2021-05-19 deposited with the CCDC.	2021-10-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.148(2)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   48.000(3)
_cell_length_b                   14.7404(9)
_cell_length_c                   20.1060(11)
_cell_measurement_reflns_used    80328
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.460
_cell_measurement_theta_min      2.705
_cell_volume                     12980.9(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            80328
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.460
_diffrn_reflns_theta_min         2.705
_exptl_absorpt_coefficient_mu    5.119
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_description       plate
_exptl_crystal_F_000             5736
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.322
_refine_diff_density_min         -1.228
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         13245
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0149P)^2^+57.9412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0667
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10498
_reflns_number_total             13245
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03071j2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        12981.0(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708583
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              57624
_shelx_hkl_checksum              97089