<i>cis</i>,<i>trans</i>-Dicarbonyldichlorido(1,10-phenanthroline-5,6-dione-κ^2^<i>N</i>,<i>N</i>')ruthenium(II)
Takase, Tsugiko; Takahashi, Kasumi; Oyama, Dai; IUCrData 2 (2017) x170288–; doi:10.1107/S2414314617002887

data_1545378
_publ_section_title
;
 <i>cis</i>,<i>trans</i>-Dicarbonyldichlorido(1,10-phenanthroline-5,6-dione-\k^2^<i>N</i>,<i>N</i>')ruthenium(II)
;
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x170288
_journal_paper_doi               10.1107/S2414314617002887
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          '[Ru Cl2 (C12 H6 N2 O2) (C O)2]'
_chemical_formula_moiety         'C14 H6 Cl2 N2 O4 Ru'
_chemical_formula_sum            'C14 H6 Cl2 N2 O4 Ru'
_chemical_formula_weight         438.19
_chemical_name_systematic
<i>cis</i>,<i>trans</i>-Dicarbonyldichlorido(1,10-phenanthroline-5,6-dione-\k^2^<i>N</i>,<i>N</i>')ruthenium(II)
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.8003(6)
_cell_length_b                   8.8003(6)
_cell_length_c                   19.772(2)
_cell_measurement_reflns_used    4550
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.10
_cell_volume                     1531.2(2)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2008)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2008)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2008)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
CrystalStructure (Rigaku, 2010), PLATON (Spek, 2009) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR97 (Altomare <i>et al.</i>,  1999)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15312
_diffrn_reflns_theta_full        27.33
_diffrn_reflns_theta_max         27.33
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.901
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856.00
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.260
_refine_ls_abs_structure_details
;
Flack (1983), 657 Friedel pairs
;
_refine_ls_abs_structure_Flack   -0.02(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1728
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.6276P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                1653
_reflns_number_total             1728
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            wm4039sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1531.3(3)
_cod_database_code               1545378
_cod_database_fobs_code 1545378