Isomeric Complexes of [RuII(trpy)(L)Cl] (trpy = 2,2':6',2''-Terpyridine and HL = Quinaldic Acid): Preference of Isomeric Structural Form in Catalytic Chemoselective Epoxidation Process
Abhishek Dutta Chowdhury; Amit Das; Irshad K; Shaikh M. Mobin; Goutam Kumar Lahiri; Inorganic Chemistry 50 (2011) 1775–1785; doi:10.1021/ic102195w

data_4324509
_publ_section_title
;
 Isomeric Complexes of [RuII(trpy)(L)Cl] (trpy = 2,2':6',2''-Terpyridine
 and HL = Quinaldic Acid): Preference of Isomeric Structural Form in
 Catalytic Chemoselective Epoxidation Process
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1775
_journal_page_last               1785
_journal_paper_doi               10.1021/ic102195w
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C27 H22 Cl5 N4 O2.5 Ru'
_chemical_formula_weight         720.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.180(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4741(5)
_cell_length_b                   30.782(2)
_cell_length_c                   11.1688(9)
_cell_measurement_reflns_used    3620
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.8350
_cell_measurement_theta_min      3.2471
_cell_volume                     2824.6(3)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       \w/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_av_sigmaI/netI    0.1717
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            21267
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.7919
_exptl_absorpt_correction_T_min  0.7203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.602
_refine_diff_density_min         -0.992
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         4961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.912
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0648P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1434
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                2450
_reflns_number_total             4961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102195w_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        2824.6(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C27 H22 Cl5 N4 O2.50 Ru'
_cod_database_code               4324509