Ruthenium(II) carbonyl compounds with the 4'-chloro-2,2':6',2''-terpyridine ligand
Tatikonda, Rajendhraprasad; Haukka, Matti; Acta Crystallographica Section E 73 (2017) 556–559; doi:10.1107/S2056989017003917

data_2242085
_publ_section_title
;
 Ruthenium(II) carbonyl compounds with the
 4'-chloro-2,2':6',2''-terpyridine ligand
;
_journal_coeditor_code           WM5367
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              556
_journal_page_last               559
_journal_paper_doi               10.1107/S2056989017003917
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Ru Cl (C15 H10 Cl N3) (C O)2] [Ru Cl3 (C O)3]'
_chemical_formula_moiety         'C17 H10 Cl2 N3 O2 Ru, C3 Cl3 O3 Ru'
_chemical_formula_sum            'C20 H10 Cl5 N3 O5 Ru2'
_chemical_formula_weight         751.70
_chemical_name_systematic
;<i>cis</i>-Dicarbonylchlorido(4'-chloro-2,2':6',2''-terpyridine-\k^3^<i>N</i>)ruthenium(II)
<i>fac</i>-tricarbonyltrichloridoruthenate(II)]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 114.080(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3578(4)
_cell_length_b                   13.9158(2)
_cell_length_c                   13.2220(3)
_cell_measurement_reflns_used    6406
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.4770
_cell_measurement_theta_min      3.5280
_cell_volume                     2411.86(11)
_computing_cell_refinement
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_collection
;
CrysAlisPro (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlisPro (Agilent, 2013)
;
_computing_molecular_graphics
;
<i>UCSF Chimera</i> (Pettersen et al., 2004)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11072
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.350
_diffrn_reflns_theta_min         3.086
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91354
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_description       plate
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.484
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4864
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0156P)^2^+1.2338P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                4264
_reflns_number_total             4864
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5367sup1.cif
_cod_data_source_block           I
_cod_database_code               2242085
_shelx_estimated_absorpt_t_min   0.573
_shelx_estimated_absorpt_t_max   0.897
_shelx_hkl_checksum              84240
_shelx_res_checksum              72779