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_4086985
_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         'C107 H83 Ag6 F9 O9 P6, 3.5(C3 H6 O)'
_chemical_formula_sum            'C117.5 H104 Ag6 F9 O12.5 P6'
_chemical_formula_weight         2720.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.935(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.400(4)
_cell_length_b                   30.627(5)
_cell_length_c                   30.131(5)
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      2.33
_cell_volume                     23268(7)
_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.3.2g (Brandenburg, 2011)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (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 1.000
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            481835
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.494
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_description       block
_exptl_crystal_F_000             10896
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.135
_refine_diff_density_max         3.614
_refine_diff_density_min         -2.620
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3008
_refine_ls_number_reflns         61843
_refine_ls_number_restraints     560
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0847
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+404.4143P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1810
_refine_ls_wR_factor_ref         0.1922
_reflns_Friedel_coverage         0.000
_reflns_number_gt                50713
_reflns_number_total             61843
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            3_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;

2026-05-15
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C235 H208 Ag12 F18 O25 P12'
_cod_original_formula_weight         5440.08
_cod_original_formula_moiety         '2(C107 H83 Ag6 F9 O9 P6), 7(C3 H6 O)'
_cod_original_formula_units_Z            4
_cod_database_code               4086985
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.827
_shelx_estimated_absorpt_t_max   0.861
_shelx_res_checksum              38468
_shelx_hkl_checksum              62493
_shelx_fab_checksum              63832