#------------------------------------------------------------------------------
#$Date: 2023-05-05 03:18:40 +0300 (Fri, 05 May 2023) $
#$Revision: 283063 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/12/7131285.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_7131285
loop_
_publ_author_name
'Biao Wu, ?'
'Li, Xin-Xiong'
'Zheng, Shou-Tian'
'Xie, Jianping'
_publ_section_title
;
 The first polyoxoniobate-templated silver cluster with
 temperature-dependent luminescent emission.
;
_journal_issue                   20
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2927
_journal_page_last               2930
_journal_paper_doi               10.1039/d3cc00128h
_journal_volume                  59
_journal_year                    2023
_chemical_formula_sum            'C148 H222 Ag34 Nb6 O23'
_chemical_formula_weight         6594.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.774(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.8014(15)
_cell_length_b                   22.7333(19)
_cell_length_c                   21.0106(18)
_cell_measurement_reflns_used    245706
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0805
_cell_measurement_theta_min      2.286
_cell_volume                     9901.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            189488
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.598
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    3.652
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6442
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_description       block
_exptl_crystal_F_000             6276
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.591
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.294
_refine_ls_extinction_coef       0.00059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         17457
_refine_ls_number_restraints     403
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0634P)²+523.7640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2093
_refine_ls_wR_factor_ref         0.2104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16257
_reflns_number_total             17457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc00128h2.cif
_cod_data_source_block           a
_cod_depositor_comments          'Adding full bibliography for 7131285.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7131285
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.529
_shelx_estimated_absorpt_t_max   0.610
