Electron-transfer chain catalysis for the cis-to-trans isomeric conversion of cis-[ReCl(CO)(Ph2PCH2CH2PPh2)2]
da Silva, M. Fátima C. Guedes; Ferreira, Cristina M. P.; da Silva, João J. R. Fraústo; Pombeiro, Armando J. L.; Journal of the Chemical Society, Dalton Transactions  (1998) 4139–; doi:10.1039/a805343j

data_7027001
_publ_section_title
;
 Electron-transfer chain catalysis for the cis-to-trans isomeric
 conversion of cis-[ReCl(CO)(Ph2PCH2CH2PPh2)2]
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4139
_journal_paper_doi               10.1039/a805343j
_journal_year                    1998
_chemical_formula_sum            'C55 H53 Cl O1.5 P4 Re'
_chemical_formula_weight         1083.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 100.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.112(10)
_cell_length_b                   11.068(2)
_cell_length_c                   17.965(4)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     9611(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Syntex P-1'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  beta-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            4576
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  .873
_exptl_absorpt_correction_T_min  .424
_exptl_absorpt_correction_type   Numeric
_exptl_crystal_colour            yellow-brownish
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             4376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.000026(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.034
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     744
_refine_ls_number_reflns         4321
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.034
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_obs          0.0208
_refine_ls_shift/esd_max         -0.700
_refine_ls_shift/esd_mean        0.117
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+17.3289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0530
_refine_ls_wR_factor_obs         0.0530
_reflns_number_observed          4321
_reflns_number_total             4321
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            805343Jsup1.cif
_cod_data_source_block           pmb06
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+17.3289P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+17.3289P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9610.9(34)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C55 H53 Cl O1.50 P4 Re'
_cod_database_code               7027001