Heptacarbonyl(α-ethoxybenzylidene)di-μ-diethylphosphidodirhenium
Flörke, Ulrich; Petters, Dina; Acta Crystallographica Section E 58 (2002) m88–m89; doi:10.1107/S1600536802002258

data_2200859
_publ_section_title
;
 Heptacarbonyl(\a-ethoxybenzylidene)di-\m-diethylphosphidodirhenium
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m88
_journal_page_last               m89
_journal_paper_doi               10.1107/S1600536802002258
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Re2 (C9 H10 O1) (C4 H10 P)2 (C O)7]'
_chemical_formula_moiety         'C24 H30 O8 P2 Re2'
_chemical_formula_sum            'C24 H30 O8 P2 Re2'
_chemical_formula_weight         880.82
_chemical_name_systematic
;
 Bis(\m-diethylphosphido)heptacarbonyl-
 \a-ethoxybenzylidene-di-rhenium
;
_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                73.040(10)
_cell_angle_beta                 78.820(10)
_cell_angle_gamma                88.590(10)
_cell_formula_units_Z            2
_cell_length_a                   8.425(2)
_cell_length_b                   10.5040(10)
_cell_length_c                   17.674(4)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.679
_cell_measurement_theta_min      7.764
_cell_volume                     1466.8(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      200(2)
_diffrn_measured_fraction_theta_full .989
_diffrn_measured_fraction_theta_max .989
_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  .0227
_diffrn_reflns_av_sigmaI/netI    .0441
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8026
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 397
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.396
_exptl_absorpt_correction_T_max  .608
_exptl_absorpt_correction_T_min  .083
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.994
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             836
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .06
_refine_diff_density_max         .940
_refine_diff_density_min         -.822
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .983
_refine_ls_R_factor_all          .0556
_refine_ls_R_factor_gt           .0377
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0575P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .0868
_refine_ls_wR_factor_ref         .0958
_reflns_number_gt                5086
_reflns_number_total             6665
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf6148.cif
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 

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               2200859
_cod_database_fobs_code          2200859