Ruthenium(IV) Complexes for Ethylene Insertion Polymerization
Friedberger, Tobias; Ziller, Joseph W.; Guan, Zhibin; Organometallics 33 (2014) 1913–; doi:10.1021/om5001343

data_4083043
_publ_section_title
;
 Ruthenium(IV) Complexes for Ethylene Insertion Polymerization
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1913
_journal_paper_doi               10.1021/om5001343
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C25 H31 O6 P Ru S2'
_chemical_formula_weight         623.66
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.9654(7)
_cell_length_b                   17.2909(10)
_cell_length_c                   22.5692(13)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.52
_cell_volume                     5059.6(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            55722
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         1.805
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.7777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    not_measured
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.242
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0220
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0284P)^2^+3.8224P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0573
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5610
_reflns_number_total             6136
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om5001343_si_002.cif
_cod_data_source_block           zg63
_cod_depositor_comments
;Adding full bibliography for 4083043--4083045.cif.

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4083043
_shelx_estimated_absorpt_t_min   0.731
_shelx_estimated_absorpt_t_max   0.814
_shelxl_version_number           2013-2
_shelx_res_checksum              76563
_shelx_hkl_checksum              54099