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_7009659
_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            'C28 H30 B N7 O Ru'
_chemical_formula_weight         592.47
_chemical_name_systematic
; 
 (hydrogen tris(pyrazolyl)borato-N)-(8-hydroxyquinolinato-N,O)-
 (eta$6!-p-cymene)-ruthenium(II)
;
_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
_cell_angle_alpha                92.58(1)
_cell_angle_beta                 91.70(1)
_cell_angle_gamma                98.78(1)
_cell_formula_units_Z            2
_cell_length_a                   9.980(1)
_cell_length_b                   10.672(1)
_cell_length_c                   12.548(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1318.5(3)
_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      301(2)
_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  0.0211
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15883
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description       plate
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.986
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         7617
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.986
_refine_ls_restrained_S_obs      1.017
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_obs          0.0263
_refine_ls_shift/esd_max         -0.006
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0615
_refine_ls_wR_factor_obs         0.0576
_reflns_number_observed          6337
_reflns_number_total             7617
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002490m.txt
_cod_data_source_block           kiny305
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0326P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7009659