Octacarbonyl-1κ^4^<i>C</i>,2κ^4^<i>C</i>-μ-dicyclohexylphosphido-1:2κ^2^<i>P</i>:<i>P</i>-triphenylphosphine-2κ<i>P</i>-silverdirhenium(2 <i>Re</i>—<i>Ag</i>)
Flörke, Ulrich; Haupt, Hans-Jürgen; Acta Crystallographica Section C 55 (1999) IUC9900106–; doi:10.1107/S010827019909890X

data_2008954
_publ_section_title
;Octacarbonyl-1\k^4^<i>C</i>,2\k^4^<i>C</i>-\m-dicyclohexylphosphido-1:2\k^2^<i>P</i>:<i>P</i>-triphenylphosphine-2\k<i>P</i>-silverdirhenium(2
 <i>Re</i>---<i>Ag</i>)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900106
_journal_paper_doi               10.1107/S010827019909890X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac
'[Re2 Ag1 (C12 H22 P1) (C18 H15 P1) (C1 O1)8]'
_chemical_formula_moiety         'C38 H37 Ag1 O8 P2 Re2'
_chemical_formula_sum            'C38 H37 Ag O8 P2 Re2'
_chemical_formula_weight         1163.89
_chemical_name_systematic
;
Octacarbonyl-\m-dicyclohexylphosphido-dirhenium-silver-triphenylphosphane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.170(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.078(2)
_cell_length_b                   12.869(2)
_cell_length_c                   28.770(5)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      45.499
_cell_measurement_theta_min      15.748
_cell_volume                     4037.1(12)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1995)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       \w
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0723
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            11625
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.589
_exptl_absorpt_correction_T_max  0.326
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XPREP; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.87
_refine_ls_extinction_coef       0.00068(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9265
_refine_ls_number_restraints     765
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.086
_refine_ls_R_factor_gt           0.048
_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^)+(0.0175P)^2^+4.5283P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                6526
_reflns_number_total             9265
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0152.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 21/n'
_cod_database_code               2008954