Structure of Ru~4~(CO)~8~(O~2~CCH~2~CH=CH~2~)~4~(NMe~3~)~2~
Reibenspies, J. H.; Fontal, B.; Darensbourg, D. J.; Acta Crystallographica Section C 49 (1993) 1619–1621; doi:10.1107/S0108270193002483

data_2001380
_publ_contact_author
;
Dr. Joseph H. Reibenspies
Department of Chemistry
Texas A \& M University
College Station, Texas 77843
U.S.A.
;
_publ_section_title
;
 Structure of Ru~4~(CO)~8~(O~2~CCH~2~CH=CH~2~)~4~(NMe~3~)~2~
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1619
_journal_page_last               1621
_journal_paper_doi               10.1107/S0108270193002483
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C30 H38 N2 O16 Ru4'
_chemical_formula_weight         1086.91
_chemical_name_systematic
;
bis(\m^3^-butenato)-bis(\m^2^-butenato)-octacarbonylbis(
trimethylammine)tetraruthenium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.000000
_cell_angle_beta                 97.45(2)
_cell_angle_gamma                90.000000
_cell_formula_units_Z            2.0
_cell_length_a                   7.628(2)
_cell_length_b                   19.526(4)
_cell_length_c                   13.120(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    197
_cell_measurement_theta_max      34.23
_cell_measurement_theta_min      19.89
_cell_volume                     1937.7(8)
_computing_data_collection       'Siemens P3VAX (Siemens, 1990)'
_computing_data_reduction        'REFRED (Reibenspies, 1992)'
_computing_publication_material  SHELXTL-PLUS
_computing_structure_refinement  SHELXTL-PLUS
_computing_structure_solution    'SHELXTL-PLUS. (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Siemens R3m diffractometer'
_diffrn_measurement_method       '\w (Wyckoff)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_av_sigmaI/netI    0.04
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3637
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.568
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.863
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.7310
_refine_diff_density_min         -0.7900
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.5814
_refine_ls_hydrogen_treatment    geom
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2823
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_obs          0.0634
_refine_ls_shift/esd_max         0.0580
_refine_ls_shift/esd_mean        0.0042
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0784
_refine_ls_wR_factor_obs         0.0622
_reflns_number_observed          2823
_reflns_number_total             3637
_reflns_observed_criterion       F>2.0\s(F)
_cod_data_source_file            st1057.cif
_cod_data_source_block           st1057_structure_1_of_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 

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_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^(F)+0.00001F^2^]' 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^(F)+0.00001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 2 1/ c'
_cod_original_formula_sum        'C30 H38 N2 O16 Ru4 '
_cod_database_code               2001380