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_7708581
_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            'C30 H70 Br6 Dy2 N12 O14 P6 Pt3'
_chemical_formula_weight         2398.53
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                75.9180(10)
_cell_angle_beta                 86.7510(10)
_cell_angle_gamma                85.3870(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8520(5)
_cell_length_b                   9.9587(6)
_cell_length_c                   17.7451(10)
_cell_measurement_reflns_used    19791
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      2.659
_cell_volume                     1682.00(16)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0283
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19791
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_min         2.659
_exptl_absorpt_coefficient_mu    12.172
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.177
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0245
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0174P)^2^+4.4068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0500
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6446
_reflns_number_total             7406
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt03071j2.cif
_cod_data_source_block           SC_MZ_dypt_tmpobr_100K
_cod_database_code               7708581
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.301
_shelx_estimated_absorpt_t_max   0.443
_shelx_res_checksum              90790
_shelx_hkl_checksum              96520