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_2242086
_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 Cl2 (C15 H10 Cl N3 (C O)2]'
_chemical_formula_moiety         'C17 H10 Cl3 N3 O2 Ru'
_chemical_formula_sum            'C17 H10 Cl3 N3 O2 Ru'
_chemical_formula_weight         495.70
_chemical_name_systematic
<i>cis</i>-Dicarbonyl-<i>trans</i>-dichlorido(4'-chloro-2,2':6',2''-terpyridine-\k^2^<i>N</i>^1^,<i>N</i>^1'^)ruthenium(II)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 91.835(3)
_cell_angle_gamma                98.144(3)
_cell_formula_units_Z            2
_cell_length_a                   7.3019(3)
_cell_length_b                   8.5080(3)
_cell_length_c                   14.7702(6)
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_cell_measurement_temperature    123(2)
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_cell_measurement_theta_min      5.3530
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_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 0.998
_diffrn_measured_fraction_theta_max 0.984
_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  0.0364
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7508
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.604
_diffrn_reflns_theta_min         1.409
_exptl_absorpt_coefficient_mu    1.350
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Agilent, 2013)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.740
_refine_diff_density_min         -1.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0453P)^2^+0.5543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0880
_reflns_number_gt                3405
_reflns_number_total             3662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5367sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        889.09(6)
_cod_database_code               2242086
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.936
_shelx_hkl_checksum              92792
_shelx_res_checksum              24665