Reactions of Ruthenium Acetylide and Vinylidene Complexes Containing a 2-Pyridyl Group
Chou, Hsien-Hsin; Lin, Ying-Chih; Huang, Shou-Ling; Liu, Yi-Hong; Wang, Yu; Organometallics 27 (2008) 5212–; doi:10.1021/om800253e

data_4071592
_publ_section_title
;
 Reactions of Ruthenium Acetylide and Vinylidene Complexes Containing a
 2-Pyridyl Group
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5212
_journal_paper_doi               10.1021/om800253e
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C53 H50 Br Cl2 N O3 P2 Ru'
_chemical_formula_weight         1062.76
_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
_cell_angle_alpha                95.1040(10)
_cell_angle_beta                 103.5170(10)
_cell_angle_gamma                112.4140(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4830(3)
_cell_length_b                   11.9140(3)
_cell_length_c                   20.4030(4)
_cell_measurement_reflns_used    35107
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2459.22(10)
_computing_cell_refinement       'Denzo-SMN & Scalepack'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Denzo-SMN & Scalepack'
_computing_molecular_graphics    SHELX
_computing_publication_material  SHELX
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       '\f-\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  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15898
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.05
_exptl_absorpt_coefficient_mu    1.348
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       0.0175(10)
_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_all   1.094
_refine_ls_goodness_of_fit_obs   1.056
_refine_ls_matrix_type           full
_refine_ls_number_parameters     596
_refine_ls_number_reflns         10739
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_restrained_S_obs      1.056
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_obs          0.0512
_refine_ls_shift/esd_max         -0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1575
_refine_ls_wR_factor_obs         0.1182
_reflns_number_observed          7582
_reflns_number_total             10814
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om800253e_si_002.cif
_cod_data_source_block           ic9876
_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0760P)^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^)+(0.0760P)^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_cell_volume        2459.21(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4071592