Ruthenium alkynyl, carbene and alkenyl complexes containing pendant uracil groups: an investigation into the formation of alkenyl-phosphonio complexes
Cowley, Michael J.; Lynam, Jason M.; Moneypenny, Robert S.; Whitwood, Adrian C.; Wilson, Alastair J.; Dalton Transactions  (2009) 9529–9542; doi:10.1039/b912855g

data_7002702
_publ_section_title
;
 Ruthenium alkynyl, carbene and alkenyl complexes containing pendant
 uracil groups: an investigation into the formation of
 alkenyl-phosphonio complexes
;
_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              9529
_journal_page_last               9542
_journal_paper_doi               10.1039/b912855g
_journal_year                    2009
_chemical_formula_moiety
'C50 H43 O P2 Ru, 0.75(C H2 Cl2), 0.25(C4 H10 O), C F3 O3 S'
_chemical_formula_sum            'C52.75 H47 Cl1.5 F3 O4.25 P2 Ru S'
_chemical_formula_weight         1054.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.150(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.3192(10)
_cell_length_b                   12.4402(10)
_cell_length_c                   31.194(3)
_cell_measurement_reflns_used    5995
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.39
_cell_volume                     4768.0(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            48327
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.03; (Sheldrick)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         11870
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0353P)^2^+2.6072P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0745
_refine_ls_wR_factor_ref         0.0787
_reflns_number_gt                9876
_reflns_number_total             11871
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b912855g.txt
_cod_data_source_block           CCDC737832_compound3c[OTf]
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4768.1(7)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C52.75 H47 Cl1.50 F3 O4.25 P2 Ru S'
_cod_database_code               7002702