Silver complexes stabilized by large silanethiolate ligands – crystal structures and luminescence properties
Ciborska, Anna; Hnatejko, Zbigniew; Kazimierczuk, Katarzyna; Mielcarek, Agnieszka; Wiśniewska, Aleksandra; Dołęga, Anna; Dalton Trans.  (2017) –; doi:10.1039/C7DT00740J

data_7043840
_publ_section_title
;
 Silver complexes stabilized by large silanethiolate ligands -- crystal
 structures and luminescence properties
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00740J
_journal_year                    2017
_chemical_formula_moiety         'C74 H108 Ag3 N O10 S2 Si2'
_chemical_formula_sum            'C74 H108 Ag3 N O10 S2 Si2'
_chemical_formula_weight         1615.52
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-26T17:59:51-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2017-07-16 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.436(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3627(4)
_cell_length_b                   19.6399(3)
_cell_length_c                   22.8264(6)
_cell_measurement_reflns_used    79895
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      38.76
_cell_measurement_theta_min      2.46
_cell_volume                     7538.1(3)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'OLEX (Dolomanov, 2009)'
_computing_publication_material
;         
WinGX (Farrugia, 2012)
PLATON (Spek, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57117
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_min         2.656
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.9283
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
        Structure Analysis", published in
        F. R. Ahmed (Editor), "Crystallographic Computing",
        Munksgaard, Copenhagen (1970), 255 - 270
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_description       needle
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.093
_refine_diff_density_max         2.506
_refine_diff_density_min         -2.259
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     864
_refine_ls_number_reflns         15570
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.124
_refine_ls_R_factor_gt           0.0987
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1272P)^2^+94.4299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2672
_refine_ls_wR_factor_ref         0.2993
_reflns_Friedel_coverage         0
_reflns_number_gt                12138
_reflns_number_total             15570
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00740j2.cif
_cod_data_source_block           acibo_1_pl
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7043840
_shelx_res_checksum              84757