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_4086988
_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
'C106 H91 Ag7 F9 O14 P6 S3, C F3 O3 S, C4 H10 O, 2(C3 H6 O), C H4 O'
_chemical_formula_sum            'C118 H117 Ag7 F12 O21 P6 S4'
_chemical_formula_weight         3168.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                81.4320(10)
_cell_angle_beta                 76.2600(10)
_cell_angle_gamma                73.0980(10)
_cell_formula_units_Z            2
_cell_length_a                   14.6180(4)
_cell_length_b                   20.2170(5)
_cell_length_c                   22.3293(6)
_cell_measurement_reflns_used    9978
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.02
_cell_measurement_theta_min      2.63
_cell_volume                     6110.6(3)
_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.4.01 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.897
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            120177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.310
_diffrn_reflns_theta_min         1.623
_exptl_absorpt_coefficient_mu    1.330
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       block
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.715
_exptl_crystal_size_mid          0.384
_exptl_crystal_size_min          0.217
_refine_diff_density_max         1.847
_refine_diff_density_min         -1.568
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1519
_refine_ls_number_reflns         39049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0419P)^2^+10.1591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29454
_reflns_number_total             39049
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            6_7.cif
_cod_data_source_block           6
_cod_database_code               4086988
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.450
_shelx_estimated_absorpt_t_max   0.761
_shelx_res_checksum              15419
_shelx_hkl_checksum              79410