Tris(alkyne) and Bis(alkyne) Complexes of Coinage Metals: Synthesis and Characterization of (cyclooctyne)3M+(M = Cu, Ag) and (cyclooctyne)2Au+and Coinage Metal (M = Cu, Ag, Au) Family Group Trends
Das, Animesh; Dash, Chandrakanta; Celik, Mehmet Ali; Yousufuddin, Muhammed; Frenking, Gernot; Dias, H. V. Rasika; Organometallics 32 (2013) 3135–; doi:10.1021/om400073a

data_4089414
_publ_section_title
;
 Tris(alkyne) and Bis(alkyne) Complexes of Coinage Metals: Synthesis and
 Characterization of (cyclooctyne)3M+(M = Cu, Ag) and (cyclooctyne)2Au+and
 Coinage Metal (M = Cu, Ag, Au) Family Group Trends
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              3135
_journal_paper_doi               10.1021/om400073a
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C16 H24 Au F6 Sb'
_chemical_formula_weight         649.07
_chemical_name_common            '[(cyclooctyne)2Au][SbF6]'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.577(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.403(4)
_cell_length_b                   12.158(2)
_cell_length_c                   18.643(4)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      2.44
_cell_volume                     3730.5(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            31297
_diffrn_reflns_theta_full        26.69
_diffrn_reflns_theta_max         26.69
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    9.356
_exptl_absorpt_correction_T_max  0.8350
_exptl_absorpt_correction_T_min  0.3542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.017
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         7849
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0588P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                6167
_reflns_number_total             7849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400073a_si_002.cif
_cod_data_source_block           dias788_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3730.6(13)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4089414