Silver Alkynyl-Phosphine Clusters: An Electronic Effect of the Alkynes Defines Structural Diversity
Chen, Yi-Ting; Krytchankou, Ilya S.; Karttunen, Antti J.; Grachova, Elena V.; Tunik, Sergey P.; Chou, Pi-Tai; Koshevoy, Igor O.; Organometallics 36 (2017) 480–; doi:10.1021/acs.organomet.6b00866

data_4086987
_publ_section_title
;
 Silver Alkynyl-Phosphine Clusters: An Electronic Effect of the Alkynes
 Defines Structural Diversity
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              480
_journal_paper_doi               10.1021/acs.organomet.6b00866
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C104 H74 Ag6 F18 O9 P6 S3'
_chemical_formula_sum            'C104 H74 Ag6 F18 O9 P6 S3'
_chemical_formula_weight         2738.85
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.4199(10)
_cell_length_b                   18.4199(10)
_cell_length_c                   21.9233(11)
_cell_measurement_reflns_used    9627
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      37.64
_cell_measurement_theta_min      2.21
_cell_volume                     6441.9(6)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.890
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.890
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            88413
_diffrn_reflns_point_group_measured_fraction_full 0.890
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.992
_diffrn_reflns_theta_min         1.858
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       block
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.223
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.143
_refine_diff_density_max         1.324
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         8550
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0389P)^2^+27.9563P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7724
_reflns_number_total             8550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        6441.9(8)
_cod_database_code               4086987
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.860
_shelx_res_checksum              11140
_shelx_hkl_checksum              84322
_shelx_fab_checksum              35305