Synthesis and Photophysical Properties of Ruthenium(II) Isocyanide Complexes Containing 8-Quinolinolate Ligands
Leung, Chi-Fai; Ng, Siu-Mui; Xiang, Jing; Wong, Wai-Yeung; Lam, Michael Hon-Wah; Ko, Chi-Chiu; Lau, Tai-Chu; Organometallics 28 (2009) 5709–; doi:10.1021/om900253h

data_4069537
_publ_section_title
;
 Synthesis and Photophysical Properties of Ruthenium(II) Isocyanide
 Complexes Containing 8-Quinolinolate Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5709
_journal_paper_doi               10.1021/om900253h
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C32 H20 Cl2 N4 O2 Ru, C H2 Cl2'
_chemical_formula_sum            'C33 H22 Cl4 N4 O2 Ru'
_chemical_formula_weight         749.42
_chemical_name_common            3a
_chemical_name_systematic
; 
 ? 
;
_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                78.156(4)
_cell_angle_beta                 83.454(3)
_cell_angle_gamma                78.703(4)
_cell_formula_units_Z            2
_cell_length_a                   8.3101(4)
_cell_length_b                   13.0622(7)
_cell_length_c                   15.2027(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1579.11(13)
_computing_cell_refinement       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlisPro, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlisPro, Oxford Diffraction Ltd'
_computing_molecular_graphics    Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0428
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10347
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis RED, Oxford Diffraction Ltd'
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.541
_refine_diff_density_min         -0.973
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0566
_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^)+(0.1306P)^2^+1.2604P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1732
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                4357
_reflns_number_total             5560
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900253h_si_002.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               4069537