A comparative study of [Ag<sub>11</sub>(<sup><i>i</i></sup>PrS)<sub>9</sub>(dppb)<sub>3</sub>]<sup>2+</sup> and [Ag<sub>15</sub>S(<sup><i>s</i></sup>BuS)<sub>12</sub>(dppb)<sub>3</sub>]<sup>+</sup>: templating effect on structure and photoluminescence.
Shen, Yang-Lin; Zhao, Pei; Jin, Jun-Ling; Han, Jun; Liu, Chen; Liu, Zheng; Ehara, Masahiro; Xie, Yun-Peng; Lu, Xing; Dalton transactions (Cambridge, England : 2003) 50 (2021) 10561–10566; doi:10.1039/d1dt01111a

data_7707794
_publ_section_title
;
 A comparative study of
 [Ag<sub>11</sub>(<sup><i>i</i></sup>PrS)<sub>9</sub>(dppb)<sub>3</sub>]<sup>2+</sup>
 and
 [Ag<sub>15</sub>S(<sup><i>s</i></sup>BuS)<sub>12</sub>(dppb)<sub>3</sub>]<sup>+</sup>:
 templating effect on structure and photoluminescence.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10561
_journal_page_last               10566
_journal_paper_doi               10.1039/d1dt01111a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C133 H192 Ag15 F3 O4 P6 S14'
_chemical_formula_weight         4164.56
_space_group_crystal_system      trigonal
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
FinalCif V69 by Daniel Kratzert, Freiburg 2019,
https://github.com/dkratzert/FinalCif
;
_audit_update_record
;
2021-06-20 deposited with the CCDC.	2021-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   20.6961(19)
_cell_length_b                   20.6961(19)
_cell_length_c                   23.000(2)
_cell_measurement_reflns_used    6165
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.4025
_cell_measurement_theta_min      2.6475
_cell_volume                     8531.7(13)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_collection       'Bruker BIS V6.2.9/2018-03-16'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 CMOS
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON 100'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0826
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23275
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.481
_diffrn_reflns_theta_min         2.439
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_T_max  0.260329
_exptl_absorpt_correction_T_min  0.140651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_description       block
_exptl_crystal_F_000             4136
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.131
_refine_diff_density_min         -0.986
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         23275
_refine_ls_number_restraints     617
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.1021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0625P)^2^+105.0045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2427
_refine_ls_wR_factor_ref         0.2882
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11841
_reflns_number_total             23275
_reflns_threshold_expression     'I > 2\s(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.06463
_twin_individual_twin_matrix_12  0.05015
_twin_individual_twin_matrix_13  -0.96456
_twin_individual_twin_matrix_21  0.96335
_twin_individual_twin_matrix_22  -0.08535
_twin_individual_twin_matrix_23  1.02478
_twin_individual_twin_matrix_31  -0.09539
_twin_individual_twin_matrix_32  -0.99544
_twin_individual_twin_matrix_33  -0.11427
_cod_data_source_file            d1dt01111a2.cif
_cod_data_source_block           ag15_0m_5_sq
_cod_depositor_comments
'Adding full bibliography for 7707793--7707794.cif.'
_cod_original_cell_volume        8531.6(18)
_cod_database_code               7707794
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.696
_shelx_estimated_absorpt_t_max   0.829
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_shelx_res_checksum              49340
_shelx_hkl_checksum              7865
_shelx_fab_checksum              97264