Diastereomeric metallatetrahedron complexes of the type Re2(AgPR3)2(μ-PCy2)(CO)7Z (R = Et and Ph; Z = (−)- and (+)-camphanate): synthesis, structure and CD data
Haupt, Hans-Jürgen; Seewald, Oliver; Flörke, Ulrich; Buß, Volker; Weyhermüller, Thomas; Journal of the Chemical Society, Dalton Transactions  (2000) 2837–; doi:10.1039/b003013i

data_7009716
_publ_section_title
;
 Diastereomeric metallatetrahedron complexes of the type
 Re2(AgPR3)2(\m-PCy2)(CO)7Z (R&#x2005;=&#x2005;Et and Ph;
 Z&#x2005;=&#x2005;(&#x2212;)- and (+)-camphanate): synthesis,
 structure and CD data
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2837
_journal_paper_doi               10.1039/b003013i
_journal_year                    2000
_chemical_formula_moiety         'C65 H65 Ag2 O11 P3 Re2 * CHCl3'
_chemical_formula_sum            'C66 H66 Ag2 Cl3 O11 P3 Re2'
_chemical_formula_weight         1822.59
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.26(1)
_cell_angle_beta                 100.47(2)
_cell_angle_gamma                101.69(2)
_cell_formula_units_Z            2
_cell_length_a                   14.723(8)
_cell_length_b                   16.244(4)
_cell_length_c                   16.665(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.385
_cell_measurement_theta_min      5.068
_cell_volume                     3770(2)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens XSCANS'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.61
_diffrn_standards_decay_%        10
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.933
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.746
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1780
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     765
_refine_ls_number_reflns         13221
_refine_ls_number_restraints     1314
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1423P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2909
_reflns_number_gt                5349
_reflns_number_total             13221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003013i.txt
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009716