Dicarbonyl(η^5^-cyclopentadienyl)iodoruthenium(II)
Bala, Muhammad D.; Munyaneza, Apollinaire; Coville, Neil J.; Acta Crystallographica Section E 62 (2006) m1538–m1539; doi:10.1107/S1600536806020186

data_2209473
_publ_section_title
;
 Dicarbonyl(\h^5^-cyclopentadienyl)iodoruthenium(II)
;
_journal_coeditor_code           DN2040
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1538
_journal_page_last               m1539
_journal_paper_doi               10.1107/S1600536806020186
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Ru (C5 H5) I (C O)2]'
_chemical_formula_moiety         'C7 H5 I O2 Ru'
_chemical_formula_sum            'C7 H5 I O2 Ru'
_chemical_formula_weight         349.08
_chemical_name_common
;
Dicarbonyl(\h~5~-cyclopentadienyl)iodoruthenium(II)
;
_chemical_name_systematic
;
Dicarbonyl(\h~5~-cyclopentadienyl)iodoruthenium(II)
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 102.257(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7702(2)
_cell_length_b                   10.0609(3)
_cell_length_c                   13.4272(4)
_cell_measurement_reflns_used    4211
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.55
_cell_volume                     893.74(5)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL (Bruker, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6750
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    5.155
_exptl_absorpt_correction_T_max  0.5709
_exptl_absorpt_correction_T_min  0.2201
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.278
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2139
_refine_ls_number_restraints     140
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0413P)^2^+5.0769P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1008
_reflns_number_gt                1898
_reflns_number_total             2139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2040.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209473
_cod_database_fobs_code          2209473