Highly fluorescent aryl-cyclopentadienyl ligands and their tetra-nuclear mixed metallic potassium‒dysprosium clusters
Arumugam, Selvakumar; Reddy, Pulikanti Guruprasad; Francis, Maria; Kulkarni, Aditya; Roy, Sudipta; Mondal, Kartik Chandra; RSC Advances 10 (2020) 39366–39372; doi:10.1039/D0RA05316C

data_7241690
_publ_section_title
;
 Highly fluorescent aryl-cyclopentadienyl ligands and their tetra-nuclear
 mixed metallic potassium--dysprosium clusters
;
_journal_issue                   65
_journal_name_full               'RSC Advances'
_journal_page_first              39366
_journal_page_last               39372
_journal_paper_doi               10.1039/D0RA05316C
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         '2(C100 H84 Cl4 Dy2 K2), 7(C7 H8)'
_chemical_formula_sum            'C249 H224 Cl8 Dy4 K4'
_chemical_formula_weight         4306.27
_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   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                65.2020(10)
_cell_angle_beta                 78.557(2)
_cell_angle_gamma                67.6990(10)
_cell_formula_units_Z            1
_cell_length_a                   15.0406(5)
_cell_length_b                   18.9527(6)
_cell_length_c                   21.4668(8)
_cell_measurement_reflns_used    9255
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.47
_cell_volume                     5134.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0346
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77619
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.046
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_description       Block
_exptl_crystal_F_000             2194
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Tolene'
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1302
_refine_ls_number_reflns         18058
_refine_ls_number_restraints     898
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0386
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+5.3446P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0763
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15124
_reflns_number_total             18058
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05316c2.cif
_cod_data_source_block           Dy_Cp
_cod_database_code               7241690
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.906
_shelx_res_checksum              42758