#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:19:44 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290920 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715113.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715113
loop_
_publ_author_name
'Guo, Xiao-Qing'
'Zhou, Li-Peng'
'Hu, Shao-Jun'
'Sun, Qing-Fu'
_publ_section_title
;
 Subtle adjustments for constructing multi-nuclear luminescent lanthanide
 organic polyhedra with triazole-based chelates
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              4772
_journal_page_last               4780
_journal_paper_doi               10.1039/D3DT03791F
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C204 H192 Eu4 N60 O12, 12(C F3 S O3) 12.88(C H2 Cl2)'
_chemical_formula_sum            'C228.88 H217.75 Cl25.75 Eu4 F36 N60 O48 S12'
_chemical_formula_weight         7166.27
_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-2016/6
_audit_update_record
;
2023-12-18 deposited with the CCDC.	2024-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.98(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   109.88(2)
_cell_length_b                   21.340(4)
_cell_length_c                   42.920(9)
_cell_measurement_reflns_used    96683
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.860
_cell_measurement_theta_min      0.990
_cell_volume                     95169(4)
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.62298
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       136
_diffrn_reflns_limit_h_min       -136
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            351692
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        21.949
_diffrn_reflns_theta_max         22.860
_diffrn_reflns_theta_min         0.854
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.590
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.000
_exptl_crystal_description       block
_exptl_crystal_F_000             28806
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2473
_refine_ls_number_reflns         95690
_refine_ls_number_restraints     4655
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0802
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1754P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2431
_refine_ls_wR_factor_ref         0.2879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                49499
_reflns_number_total             95690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03791f2.cif
_cod_data_source_block           Eu4L2AC6
_cod_depositor_comments
'Adding full bibliography for 7715110--7715113.cif.'
_cod_original_cell_volume        95172(37)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7715113
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
