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

data_7116940
_publ_section_title
;
 Bis(triphenylphosphine)silver(I) perrhenate, a cyclic dimer
;
_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 Ag2 O8 P4 Re2'
_chemical_formula_sum            'C72 H60 Ag2 O8 P4 Re2'
_chemical_formula_weight         1765.22
_chemical_melting_point          ?
_chemical_name_common
;
Bis(triphenylphosphine) silver(I) perrhenate(VII)
;
_chemical_name_systematic
;
Bis(triphenylphosphine) silver(I) perrhenate(VII)
;
_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
_audit_update_record
;
2015-03-09 deposited with the CCDC.
2015-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                89.938(2)
_cell_angle_beta                 62.745(3)
_cell_angle_gamma                68.528(2)
_cell_formula_units_Z            1
_cell_length_a                   12.1764(4)
_cell_length_b                   12.4966(3)
_cell_length_c                   13.2647(5)
_cell_measurement_reflns_used    16988
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      39.21
_cell_measurement_theta_min      2.75
_cell_volume                     1635.60(11)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16.0238
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       ' \k-geometry diffractometer '
_diffrn_measurement_device_type  ' Oxford-Diffraction Xcalibur3 '
_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  0.0620
_diffrn_reflns_av_unetI/netI     0.1383
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            68987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         39.321
_diffrn_reflns_theta_min         2.753
_exptl_absorpt_coefficient_mu    4.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;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    1.792
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.164
_refine_diff_density_min         -3.319
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.776
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         18415
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.776
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0846
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8110
_reflns_number_total             18415
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc01446h2.cif
_cod_data_source_block           2a
_cod_depositor_comments
;
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 
;
_cod_original_cell_volume        1635.60(10)
_cod_database_code               7116940
_shelxl_version_number           2014-3
_shelx_res_checksum              33339