Carbonylchloro(η^5^-cyclopentadienyl)(1-ethoxybutylidene)ruthenium
Abboud, Khalil A.; Yin, Jianguo; Jones, William, M.; Acta Crystallographica Section C 53 (1997) IUC9700011–; doi:10.1107/S0108270197099459

data_2006532
_publ_section_title
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 Carbonylchloro(\h^5^-cyclopentadienyl)(1-ethoxybutylidene)ruthenium
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_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9700011
_journal_paper_doi               10.1107/S0108270197099459
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Ru (C5 H5 ) (C6 H12 O )Cl (C O )]'
_chemical_formula_sum            'C12 H17 Cl O2 Ru'
_chemical_formula_weight         329.78
_chemical_name_systematic
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carbonylchloro(\h^5^-cyclopentadienyl)(1-ethoxybutylidene)ruthenium
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_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_audit_creation_method           SHELXTL5
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9790(10)
_cell_length_b                   15.649(2)
_cell_length_c                   12.515(2)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1366.8(3)
_computing_cell_refinement       'Siemens SHELXTL plus'
_computing_data_collection       'Siemens SHELXTL plus (Siemens 1990)'
_computing_data_reduction        'Siemens SHELXTL plus'
_computing_molecular_graphics    'Siemens SHELXTL5'
_computing_publication_material  'Siemens SHELXTL5'
_computing_structure_refinement  'Siemens SHELXTL5'
_computing_structure_solution    'Siemens SHELXTL5 (Sheldrick, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3/PC'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1923
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        4.5
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_description       Needles
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.392
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1260
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_restrained_S_obs      1.087
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_obs          .0262
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0249P)^2^+0.6300P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0545
_refine_ls_wR_factor_obs         .0523
_reflns_number_observed          1034
_reflns_number_total             1260
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            qb0009.cif
_cod_data_source_block           1
_cod_depositor_comments
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The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_database_code               2006532