Carbonyl(5-carboxypyridine-2-carboxylato-κ^2^<i>N</i>,<i>O</i>^2^)chlorobis(triphenylphosphine-κ<i>P</i>)ruthenium(II) 0.345-hydrate benzene sesquisolvate
Sukanya, Duraiswamy; Natarajan, Karuppannan; Dobosh, Brian; Zeller, Matthias; Acta Crystallographica Section E 63 (2007) m135–m137; doi:10.1107/S1600536806052251

data_2211757
_publ_section_title
;Carbonyl(5-carboxypyridine-2-carboxylato-\k^2^<i>N</i>,<i>O</i>^2^)chlorobis(triphenylphosphine-\k<i>P</i>)ruthenium(II)
 0.345-hydrate benzene sesquisolvate
;
_journal_coeditor_code           CI2218
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m135
_journal_page_last               m137
_journal_paper_doi               10.1107/S1600536806052251
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Ru (C7 H4 N O4) Cl (C18 H15 P)2 (C O)], 1.5C6 H6, 0.345H2 O'
_chemical_formula_moiety
'C44 H34 Cl N O5 P2 Ru, 1.5(C6 H6), 0.345(H2 O)'
_chemical_formula_sum            'C53 H43.68 Cl N O5.345 P2 Ru'
_chemical_formula_weight         978.55
_chemical_name_systematic
;
Carbonylchloro(5-carboxypyridine-2-carboxylato-
\k^2^N,O^2^)bis(triphenylphosphine-\kP)ruthenium(II) 0.345-hydrate benzene
sesquisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.6780(10)
_cell_angle_beta                 96.2950(10)
_cell_angle_gamma                115.7900(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9570(7)
_cell_length_b                   11.0361(7)
_cell_length_c                   22.9009(16)
_cell_measurement_reflns_used    7365
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.42
_cell_measurement_theta_min      2.35
_cell_volume                     2247.2(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23291
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS in SAINT-Plus; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1004.9
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.419
_refine_diff_density_min         -1.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11106
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0415
_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^)+(0.0402P)^2^+4.5218P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                10487
_reflns_number_total             11106
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2218.cif
_cod_data_source_block           I
_cod_database_code               2211757
_cod_database_fobs_code          2211757