Organometallic Macrocyclic Chemistry. 8.(1) An Unusual Metallacycle Derived from Phosphine−Alkynyl Thioether Coupling
Hill, Anthony F.; Niess, Barbara; Schultz, Madeleine; White, Andrew J. P.; Williams, David J.; Organometallics 29 (2010) 6488–; doi:10.1021/om100835r

data_4067122
_publ_section_title
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 Organometallic Macrocyclic Chemistry. 8.(1) An Unusual Metallacycle
 Derived from Phosphine&#x2212;Alkynyl Thioether Coupling
;
_journal_issue                   23
_journal_name_full               Organometallics
_journal_page_first              6488
_journal_paper_doi               10.1021/om100835r
_journal_volume                  29
_journal_year                    2010
_chemical_formula_moiety         'C46 H44 Cl P2 Ru S3, F6 P, C H Cl3'
_chemical_formula_sum            'C47 H45 Cl4 F6 P3 Ru S3'
_chemical_formula_weight         1155.79
_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_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.932(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   49.935(2)
_cell_length_b                   10.8784(6)
_cell_length_c                   19.5992(19)
_cell_measurement_reflns_used    36
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.97
_cell_measurement_theta_min      11.19
_cell_volume                     9943.9(12)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0857
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7425
_diffrn_reflns_theta_full        60.00
_diffrn_reflns_theta_max         60.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.100
_exptl_absorpt_correction_T_max  0.5006
_exptl_absorpt_correction_T_min  0.2557
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 Siemens XPREP
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4688
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.998
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0554
_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^)+(0.1005P)^2^+10.5602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1400
_refine_ls_wR_factor_ref         0.1492
_reflns_number_gt                5893
_reflns_number_total             7331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100835r_si_001.cif
_cod_data_source_block           7
_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      C2/c
_cod_database_code               4067122