Ethynide-stabilized high-nuclearity silver(I) sulfido molecular clusters assembled using organic sulfide precursors
Zi-Yi Chen; Dennis Y. S. Tam; Thomas C. W. Mak; Chem.Commun. 52 (2016) 6119–; doi:

data_7119046
_publ_section_title
;
 Ethynide-stabilized high-nuclearity silver(I) sulfido molecular clusters
 assembled using organic sulfide precursors
;
_journal_name_full               Chem.Commun.
_journal_page_first              6119
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'Ag120 C466 Cl4 F36 N10 O16.87 S24 Si6, 2(F6 Si), 4(B F4), 0.5(C2 O2), 27.13(O)'
_chemical_formula_sum            'C467 Ag120 B4 Cl4 F64 N10 O45 S24 Si8'
_chemical_formula_weight         21808.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-12-17
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-12-17 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 123.512(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   43.889(6)
_cell_length_b                   31.033(4)
_cell_length_c                   26.186(4)
_cell_measurement_reflns_used    9619
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.36
_cell_volume                     29737(7)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_limit_h_max       57
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            244071
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         1.61
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.032
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.436
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             20064
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.675
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1013
_refine_ls_number_reflns         36418
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1127P)^2^+1010.1445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1842
_refine_ls_wR_factor_ref         0.2358
_reflns_number_gt                23723
_reflns_number_total             36418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc02631a3.cif
_cod_data_source_block           1
_cod_original_cell_volume        29736(7)
_cod_database_code               7119046
_olex2_refinement_description
;
1. Restrained distances
 Si2-F11
 1.65 with sigma of 0.02
 Si3-F17_$1 \\sim Si3-F16 \\sim Si3-F20_$1 \\sim Si3-F18 \\sim Si3-F19
 with sigma of 0.02
 Si2-F12 \\sim Si2-F13 \\sim Si2-F10 \\sim Si2-F8 \\sim Si2-F9
 with sigma of 0.02
2. Rigid bond restraints
 Si2, F9, F10, F11, F13, F8, F12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Si2 \\sim F8 \\sim F11 \\sim F12 \\sim F13: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uiso(F10) = Uiso(F9) = Uiso(F13) = Uiso(F8) = Uiso(F11) = Uiso(F12)
4. Others
 Sof(Ag26)=1-FVAR(1)
 Sof(Ag37)=FVAR(1)
 Sof(C76)=1-FVAR(2)
 Sof(C125)=FVAR(2)
 Sof(Ag38)=1-FVAR(3)
 Sof(Ag21)=FVAR(3)
 Sof(Ag32)=1-FVAR(4)
 Sof(Ag36)=FVAR(4)
 Sof(O5)=1-FVAR(5)
 Sof(O38)=FVAR(5)
 Fixed Sof: F17(0.5) C126(0.25)
5.a Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C19,C20), C88(C87,C86,C85,C84,C83)
;
_olex2_submission_original_sample_id CZY1
_olex2_submission_special_instructions 'No special instructions were received'