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_4513113
_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 H362 Ag22 N4 O18'
_chemical_formula_weight         6252.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 112.8040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   80.349(10)
_cell_length_b                   20.033(2)
_cell_length_c                   40.226(5)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      26.23
_cell_measurement_theta_min      2.42
_cell_volume                     59688(12)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.988
_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  0.0439
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       100
_diffrn_reflns_limit_h_min       -99
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            191913
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.235
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.8112
_exptl_absorpt_correction_T_min  0.5296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       prism
_exptl_crystal_F_000             25216
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         3.529
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3004
_refine_ls_number_reflns         60246
_refine_ls_number_restraints     5448
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0820
_refine_ls_shift/su_max          0.054
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1305P)^2^+734.5092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2236
_refine_ls_wR_factor_ref         0.2687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                35318
_reflns_number_total             60246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00286_si_006.cif
_cod_data_source_block           5_sq
_cod_original_cell_volume        59687(12)
_cod_database_code               4513113
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.530
_shelx_estimated_absorpt_t_max   0.811
_shelx_res_checksum              91515
_shelx_hkl_checksum              19633
_shelx_fab_checksum              9701