Neutral Ruthenium Carbene Complexes bearing N,N,O Heteroscorpionate Ligands: Syntheses and Activity in Metathesis Reactions
Kopf, Henning; Holzberger, Bastian; Pietraszuk, Cezary; Hübner, Eike; Burzlaff, Nicolai; Organometallics 27 (2008) 5894–; doi:10.1021/om8006129

data_4072148
_publ_section_title
;
 Neutral Ruthenium Carbene Complexes bearing N,N,O Heteroscorpionate
 Ligands: Syntheses and Activity in Metathesis Reactions
;
_journal_issue                   22
_journal_name_full               Organometallics
_journal_page_first              5894
_journal_paper_doi               10.1021/om8006129
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety
'C37 H54 Cl N4 O2 P Ru, 0.5(C5 H12), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C41 H63 Cl4 N4 O2 P Ru'
_chemical_formula_weight         917.79
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2008-06-06T17:58:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 110.59(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   32.805(10)
_cell_length_b                   14.103(7)
_cell_length_c                   20.868(9)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      10.46
_cell_measurement_theta_min      4.76
_cell_volume                     9038(7)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11221
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9840
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+17.3903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                7195
_reflns_number_total             9840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om8006129_si_001.cif
_cod_data_source_block           compound7b
_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_cell_volume        9038(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4072148