Synthesis and characterization of ruthenium quinolin-8-olate complexes. Unexpected formation of a κ1-hydrotris(pyrazolyl)borate complex
Gemel, Christian; John, Roland; Slugovc, Christian; Mereiter, Kurt; Schmid, Roland; Kirchner, Karl; Journal of the Chemical Society, Dalton Transactions  (2000) 2607–; doi:10.1039/b002490m

data_7009660
_publ_section_title
;
 Synthesis and characterization of ruthenium quinolin-8-olate
 complexes. Unexpected formation of a \k1-hydrotris(pyrazolyl)borate
 complex
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2607
_journal_paper_doi               10.1039/b002490m
_journal_year                    2000
_chemical_formula_sum            'C24 H25 Cl3 F3 N3 O4 Ru S'
_chemical_formula_weight         715.95
_chemical_name_systematic
; 
 (8-hydroxyquinolinato-N,O)-(eta$6!-p-cymene)-(pyrrole-N)-ruthenium(II) 
 trifluoromethanesulfonate chloroform solvate (1:1)
;
_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                115.46(2)
_cell_angle_beta                 99.12(2)
_cell_angle_gamma                93.28(2)
_cell_formula_units_Z            2
_cell_length_a                   9.899(4)
_cell_length_b                   12.855(6)
_cell_length_c                   12.936(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1452.9(12)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT and SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
'Siemens SMART 3-circle with CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0166
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20908
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.942
_exptl_absorpt_correction_T_max  0.60
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       oval
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.341
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       0.0125(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         8201
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0348
_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^+1.6429P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                7754
_reflns_number_total             8201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b002490m.txt
_cod_data_source_block           kipx478
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1452.9(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009660