Revisiting the Synthesis and Elucidating the Structure of Potassium Cyclopentadienyldicarbonylruthenate, K[CpRu(CO)2]
Kalz, Kai F.; Kindermann, Nicole; Xiang, Sheng-Qi; Kronz, Andreas; Lange, Adam; Meyer, Franc; Organometallics 33 (2014) 1475–; doi:10.1021/om500107j

data_4082749
_publ_section_title
;
 Revisiting the Synthesis and Elucidating the Structure of Potassium
 Cyclopentadienyldicarbonylruthenate, K[CpRu(CO)2]
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1475
_journal_paper_doi               10.1021/om500107j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C7 H5 O2 Ru, C4 H8 O, K'
_chemical_formula_sum            'C11 H13 K O3 Ru'
_chemical_formula_weight         333.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.7374(17)
_cell_length_b                   11.492(2)
_cell_length_c                   24.169(5)
_cell_measurement_reflns_used    21384
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.705
_cell_measurement_theta_min      1.685
_cell_volume                     2426.8(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2002)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0982
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            21384
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.705
_diffrn_reflns_theta_min         1.685
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  0.7075
_exptl_absorpt_correction_T_min  0.2958
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.288
_exptl_crystal_size_min          0.124
_refine_diff_density_max         0.522
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0300
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+0.6499P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2029
_reflns_number_total             2284
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500107j_si_002.cif
_cod_data_source_block           kk33
_cod_original_cell_volume        2426.9(8)
_cod_database_code               4082749
_shelx_estimated_absorpt_t_min   0.621
_shelx_estimated_absorpt_t_max   0.824
_shelxl_version_number           2013-4
_shelx_res_checksum              1586
_shelx_hkl_checksum              3246