Alkyne Insertion into the Ru−C Bond of a Four-Membered Metallacycle. Insertion Rate and Reaction Pathway
Ghosh, Kaushik; Chattopadhyay, Swarup; Pattanayak, Sujay; Chakravorty, Animesh; Organometallics 20 (2001) 1419–; doi:10.1021/om000649c

data_4077181
_publ_section_title
;
 Alkyne Insertion into the Ru&#x2212;C Bond of a Four-Membered
 Metallacycle. Insertion Rate and Reaction Pathway
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1419
_journal_paper_doi               10.1021/om000649c
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C55 H48 Cl N O3 P2 Ru'
_chemical_formula_weight         969.40
_chemical_name_systematic
; 
 ? 
;
_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     'Patterson heavy atom method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.93(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.655(8)
_cell_length_b                   15.091(6)
_cell_length_c                   21.949(14)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     4848(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Simens R3m/V'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6757
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.488
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.993
_refine_diff_density_min         -2.007
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         6359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.1575
_refine_ls_R_factor_obs          0.0795
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+11.4265P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2407
_refine_ls_wR_factor_obs         0.1819
_reflns_number_observed          3548
_reflns_number_total             6362
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om000649c.cif
_cod_data_source_block           622ru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+11.4265P] 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^)+(0.1091P)^2^+11.4265P] 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        4847.9(45)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4077181