Bis(triphenylphosphine)silver(I) perrhenate, a cyclic dimer
F. Deiser; F. Kraus; H. Schmidbaur; Chem.Commun. 51 (2015) 6746–; doi:10.1039/C5cc01446H

data_7116939
_publ_section_title
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 Bis(triphenylphosphine)silver(I) perrhenate, a cyclic dimer
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_journal_name_full               Chem.Commun.
_journal_page_first              6746
_journal_paper_doi               10.1039/C5cc01446H
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C72 H60 Ag O4 P4 Re'
_chemical_formula_sum            'C72 H60 Ag O4 P4 Re'
_chemical_formula_weight         1407.15
_chemical_melting_point          ?
_chemical_name_common
'Tetrakis triphenylphosphane silver(I) perrhenate(VII)'
_chemical_name_systematic
;
Tetrakis triphenylphosphane silver(I) perrhenate(VII)
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-03-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   14.21920(13)
_cell_length_b                   14.21920(13)
_cell_length_c                   51.1145(9)
_cell_measurement_reflns_used    61383
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      39.3341
_cell_measurement_theta_min      2.8598
_cell_volume                     8950.0(2)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type
'Goniometer KM4/Xcalibur, detector: Sapphire3'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -89
_diffrn_reflns_number            204674
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.381
_diffrn_reflns_theta_min         2.865
_exptl_absorpt_coefficient_mu    2.514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4236
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_refine_diff_density_max         4.270
_refine_diff_density_min         -3.421
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.515(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         22832
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0729P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1408
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                12209
_reflns_number_total             22832
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01446h2.cif
_cod_data_source_block           2
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
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_cod_database_code               7116939
_shelxl_version_number           2014-3
_shelx_res_checksum              77282