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_7009715
_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 C65 Ag2 O11 P3 Re2, 1.5 C7 H8'
_chemical_formula_sum            'C75.5 H77 Ag2 O11 P3 Re2'
_chemical_formula_weight         1841.42
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                98.12(1)
_cell_angle_beta                 98.35(1)
_cell_angle_gamma                101.83(1)
_cell_formula_units_Z            2
_cell_length_a                   14.374(1)
_cell_length_b                   16.115(1)
_cell_length_c                   16.641(1)
_cell_measurement_reflns_used    28193
_cell_measurement_temperature    173(2)
_cell_volume                     3674.1(5)
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '679 images 1\% in omega/40 sec.'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.1236
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            91833
_diffrn_reflns_theta_full        33.19
_diffrn_reflns_theta_max         33.19
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    3.931
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1814
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1613
_refine_ls_number_reflns         53396
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.630
_refine_ls_shift/su_mean         0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0358P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1001
_reflns_number_gt                32403
_reflns_number_total             53396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b003013i.txt
_cod_data_source_block           I
_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_cell_volume        3674.1(4)
_cod_original_sg_symbol_H-M      'P 1 (No 1)'
_cod_original_formula_sum        'C75.50 H77 Ag2 O11 P3 Re2'
_cod_database_code               7009715