Soluble Silver Acetylide for the Construction and Structural Conversion of All-Alkynyl-Stabilized High-Nuclearity Homoleptic Silver Clusters
Zhang, Rui; Hao, Xiang; Li, Xiumin; Zhou, Zhengyang; Sun, Junliang; Cao, Rui; Crystal Growth & Design 15 (2015) 2505–; doi:10.1021/acs.cgd.5b00286

data_4512909
_publ_section_title
;
 Soluble Silver Acetylide for the Construction and Structural Conversion
 of All-Alkynyl-Stabilized High-Nuclearity Homoleptic Silver Clusters
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2505
_journal_paper_doi               10.1021/acs.cgd.5b00286
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C264 H348 Ag20 N0 O8'
_chemical_formula_weight         5806.80
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   27.3816(7)
_cell_length_b                   27.3816(7)
_cell_length_c                   19.3573(6)
_cell_measurement_reflns_used    9102
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.35
_cell_volume                     14513.2(7)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0794
_diffrn_reflns_av_unetI/netI     0.0936
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44076
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.428
_diffrn_reflns_theta_min         2.352
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.360
_exptl_absorpt_correction_T_max  0.9351
_exptl_absorpt_correction_T_min  0.8220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_description       prism
_exptl_crystal_F_000             5872
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.796
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Flack x determined using 3330 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.004(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         14870
_refine_ls_number_restraints     205
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0541
_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/[\s^2^(Fo^2^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1368
_reflns_Friedel_coverage         0.933
_reflns_friedel_fraction_full    0.997
_reflns_friedel_fraction_max     0.992
_reflns_number_gt                9137
_reflns_number_total             14870
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00286_si_005.cif
_cod_data_source_block           4_sq
_cod_depositor_comments          'Adding full bibliography for 4512909.cif.'
_cod_original_cell_volume        14513.2(9)
_cod_database_code               4512909
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.822
_shelx_estimated_absorpt_t_max   0.935
_shelx_res_checksum              73243
_shelx_hkl_checksum              70509
_shelx_fab_checksum              96