Bis[(1,2,5,6-η)-1,5-cyclooctadiene]-di-μ-ethoxo-dirhodium(I)
Ramm, M.; Selent, D.; Acta Crystallographica Section C 52 (1996) 2703–2705; doi:10.1107/S0108270196007998

data_2005628
_publ_contact_author
;
      Dr. Matthias Ramm
      Freie Universit\"at Berlin
      Institut f\"ur Kristallographie
      Takustr. 6
      14195 Berlin
      Bundesrepublik Deutschland
;
_publ_section_title
;
 Bis[(1,2,5,6-\h)-1,5-cyclooctadiene]-di-\m-ethoxo-dirhodium(I)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2703
_journal_page_last               2705
_journal_paper_doi               10.1107/S0108270196007998
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Rh2 (C2 H5 O)2 (C8 H12)2]'
_chemical_formula_moiety         'C20 H34 O2 Rh2'
_chemical_formula_sum            'C20 H34 O2 Rh2'
_chemical_formula_weight         512.3
_chemical_name_systematic
;
Bis(1,5-cyclooctadiene)di-\m-ethoxo-dirhodium(I)
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.93(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.474(2)
_cell_length_b                   6.3201(8)
_cell_length_c                   12.418(3)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    193(1)
_cell_measurement_theta_max      12.1
_cell_measurement_theta_min      8.1
_cell_volume                     975.4(3)
_computing_cell_refinement       'STOE software'
_computing_data_collection       'STOE software'
_computing_data_reduction        'REDUC (Stoe & Cie, 19XX)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193.0(10)
_diffrn_measurement_device       Siemens-AED
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  Nb-filter
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2215
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.701
_exptl_absorpt_correction_T_max  0.8467
_exptl_absorpt_correction_T_min  0.4638
_exptl_absorpt_correction_type
'integration (Xtal3.2; Hall, Flack & Stewart, 1992)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.816
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.071
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_hydrogen_treatment
'refall except H41, H42, H51, H52, H81, H82, H91, H92, H10 as riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2120
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_restrained_S_obs      1.122
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_obs          0.0287
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0451P)^2^+2.0877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0780
_refine_ls_wR_factor_obs         0.0752
_reflns_number_observed          1815
_reflns_number_total             2120
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1129.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'YES' changed to 'yes' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (17
times).

'_geom_bond_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'YES' changed to 'yes'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (19
times).

'_geom_angle_publ_flag' value 'NO' changed to 'no' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0451P)^2^+2.0877P] 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^)+(0.0451P)^2^+2.0877P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               2005628