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_4513114
_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            'C320 H421 Ag21 O'
_chemical_formula_weight         6548.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.8190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.6397(16)
_cell_length_b                   41.645(3)
_cell_length_c                   41.752(3)
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.22
_cell_volume                     37075(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0701
_diffrn_reflns_av_unetI/netI     0.0794
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            275045
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.448
_diffrn_reflns_theta_min         2.196
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.8069
_exptl_absorpt_correction_T_min  0.7826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_description       block
_exptl_crystal_F_000             13344
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         2.301
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3318
_refine_ls_number_reflns         75952
_refine_ls_number_restraints     5917
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1195
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0858P)^2^+237.6418P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                47868
_reflns_number_total             75952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg5b00286_si_002.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        37076(5)
_cod_database_code               4513114
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.783
_shelx_estimated_absorpt_t_max   0.807
_shelx_res_checksum              83682
_shelx_hkl_checksum              65196
_shelx_fab_checksum              34319