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_7241689
_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         'C125 H116 Cl4 Dy2 K2'
_chemical_formula_sum            'C125 H116 Cl4 Dy2 K2'
_chemical_formula_weight         2163.17
_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-2014
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-10-08 downloaded from the CCDC.
;
_cell_angle_alpha                69.756(2)
_cell_angle_beta                 79.617(2)
_cell_angle_gamma                62.673(2)
_cell_formula_units_Z            2
_cell_length_a                   17.1088(7)
_cell_length_b                   17.7780(8)
_cell_length_c                   20.6046(9)
_cell_measurement_reflns_used    9979
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.59
_cell_measurement_theta_min      2.31
_cell_volume                     5222.0(4)
_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-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_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  0.0521
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74623
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.696
_diffrn_reflns_theta_min         1.683
_exptl_absorpt_coefficient_mu    1.652
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             2208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.5622
_refine_diff_density_max         1.316
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1198
_refine_ls_number_reflns         19755
_refine_ls_number_restraints     195
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0391
_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^)+(0.0372P)^2^+7.2312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14686
_reflns_number_total             19755
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra05316c2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_cell_volume        5222.1(4)
_cod_database_code               7241689
_shelx_estimated_absorpt_t_min   0.790
_shelx_estimated_absorpt_t_max   0.852
_shelxl_version_number           2014-3
_shelx_res_checksum              17442