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_7043839
_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_compound_source        'synthesis as described'
_chemical_formula_moiety         'C76 H108 N2 Na2 O6 S2 Si2, C7 H8'
_chemical_formula_sum            'C83 H116 N2 Na2 O6 S2 Si2'
_chemical_formula_weight         1404.06
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-06-29T00:13:45-00:00
_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                 124.157(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6823(4)
_cell_length_b                   19.4498(5)
_cell_length_c                   20.2522(6)
_cell_measurement_reflns_used    7656
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.8386
_cell_measurement_theta_min      2.3349
_cell_volume                     4133.8(2)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'OLEX (Dolomanov, 2009)'
_computing_publication_material
;         
WinGX (Farrugia, 2012)
PLATON (Spek, 2015)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0502276
_diffrn_orient_matrix_UB_12      0.0145755
_diffrn_orient_matrix_UB_13      0.0053161
_diffrn_orient_matrix_UB_21      0.0150162
_diffrn_orient_matrix_UB_22      0.0047715
_diffrn_orient_matrix_UB_23      0.0411702
_diffrn_orient_matrix_UB_31      0.0199721
_diffrn_orient_matrix_UB_32      0.033087
_diffrn_orient_matrix_UB_33      -0.0082556
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0914
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16128
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.34
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.90152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1516
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8126
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0997P)^2^+2.5791P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1868
_reflns_Friedel_coverage         0
_reflns_number_gt                6431
_reflns_number_total             8126
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00740j2.cif
_cod_data_source_block           ac4_2015
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7043839
_shelx_res_checksum              4595