Octacarbonyl-μ-dicyclohexylphosphido-μ-<i>N,N</i>-diethyldithiocarbamato-dirhenium
Egold, Hans; Flörke, Ulrich; Klose, Stefanie; Acta Crystallographica Section E 58 (2002) m116–m117; doi:10.1107/S1600536802003094

data_2200861
_publ_section_title
Octacarbonyl-\m-dicyclohexylphosphido-\m-<i>N,N</i>-diethyldithiocarbamato-dirhenium
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m116
_journal_page_last               m117
_journal_paper_doi               10.1107/S1600536802003094
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Re2 (C5 H10 N S2) (C12 H22 P) (C O)8]'
_chemical_formula_moiety         'C25 H32 N O8 P Re2 S2'
_chemical_formula_sum            'C25 H32 N O8 P Re2 S2'
_chemical_formula_weight         942.01
_chemical_name_systematic
;
Octacarbonyl-\m-N,N-diethyldithiocarbamato-\m-dicyclohexylphosphido-
dirhenium
;
_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                96.400(10)
_cell_angle_beta                 99.89(2)
_cell_angle_gamma                102.06(2)
_cell_formula_units_Z            2
_cell_length_a                   9.218(2)
_cell_length_b                   11.891(2)
_cell_length_c                   14.624(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      15.6
_cell_measurement_theta_min      7.3
_cell_volume                     1526.1(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Bruker, 1996)'
_computing_data_reduction        'SHELXTL (Bruker, 1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0526
_diffrn_reflns_av_sigmaI/netI    .0617
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8235
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.86
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.159
_exptl_absorpt_correction_T_max  .187
_exptl_absorpt_correction_T_min  .121
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .26
_exptl_crystal_size_min          .20
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.040
_refine_ls_extinction_coef       .0038(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         6945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          .0784
_refine_ls_R_factor_gt           .0512
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0703P)^2^+15.7996P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1346
_refine_ls_wR_factor_ref         .1491
_reflns_number_gt                5125
_reflns_number_total             6945
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6151.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2200861
_cod_database_fobs_code          2200861