A luminescent heptanuclear DyIr6 complex showing field-induced slow magnetization relaxation
Dai Zeng; Min Ren; Song-Song Bao; Li Li; Li-Min Zheng; Chem.Commun. 50 (2014) 8356–; doi:10.1039/C4cc02951h

data_7115327
_publ_section_title
;
 A luminescent heptanuclear DyIr6 complex showing field-induced slow
 magnetization relaxation
;
_journal_name_full               Chem.Commun.
_journal_page_first              8356
_journal_paper_doi               10.1039/C4cc02951h
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety
'C162 H124 Dy Ir6 N18 O18 P6, C F3 O3 S, 8(H2 O)'
_chemical_formula_sum            'C163 H140 Dy F3 Ir6 N18 O29 P6 S'
_chemical_formula_weight         4405.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                65.078(2)
_cell_angle_beta                 83.173(2)
_cell_angle_gamma                68.357(2)
_cell_formula_units_Z            1
_cell_length_a                   15.7360(17)
_cell_length_b                   16.7879(18)
_cell_length_c                   18.230(2)
_cell_measurement_reflns_used    3352
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      24.65
_cell_measurement_theta_min      2.46
_cell_volume                     4055.7(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX DUO'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0934
_diffrn_reflns_av_unetI/netI     0.1470
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32530
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.674
_exptl_absorpt_coefficient_mu    5.508
_exptl_absorpt_correction_T_max  0.446
_exptl_absorpt_correction_T_min  0.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_description       block
_exptl_crystal_F_000             2137
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.150
_refine_diff_density_max         5.308
_refine_diff_density_min         -4.111
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         15786
_refine_ls_number_restraints     510
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0707
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+28.3497P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9738
_reflns_number_total             15786
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc02951h2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4055.8(8)
_cod_database_code               7115327
_shelx_estimated_absorpt_t_min   0.289
_shelx_estimated_absorpt_t_max   0.492
_shelxl_version_number           2013-4
_shelx_res_checksum              67233
_shelx_hkl_checksum              92851