Ruthenium Carbene, Vinylidene, and Allenylidene Complexes with a Bis(3,5-dimethylpyrazol-1-yl)acetato Heteroscorpionate Ligand
Kopf, Henning; Pietraszuk, Cezary; Hübner, Eike; Burzlaff, Nicolai; Organometallics 25 (2006) 2533–; doi:10.1021/om060050y

data_4075101
_publ_section_title
;
 Ruthenium Carbene, Vinylidene, and Allenylidene Complexes with a
 Bis(3,5-dimethylpyrazol-1-yl)acetato Heteroscorpionate Ligand
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2533
_journal_paper_doi               10.1021/om060050y
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C39 H38 Cl N4 O2 P Ru, C H2 Cl2'
_chemical_formula_sum            'C40 H40 Cl3 N4 O2 P Ru'
_chemical_formula_weight         847.15
_chemical_name_systematic
; 
 Bis(3,5-dimethylpyrazol-1-yl)acetato-chloro-
(2-tolylvinylidene-triphenylphosphine)-ruthenium(ii) 
;
_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                 99.21(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.722(11)
_cell_length_b                   8.699(4)
_cell_length_c                   24.360(14)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      9.28
_cell_measurement_theta_min      5.45
_cell_volume                     3916(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w 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  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8637
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.7524
_exptl_absorpt_correction_T_min  0.7008
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.921
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.1011
_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^)+(0.0079P)^2^+149.8727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2501
_refine_ls_wR_factor_ref         0.2732
_reflns_number_gt                4736
_reflns_number_total             6889
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om060050ysi20060118_063303.cif
_cod_data_source_block           hkbu03a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075101