Carbon-rich cyclopentadienyl ruthenium allenylidene complexes
Spörler, Susanne; Strinitz, Frank; Rodehutskors, Philipp; Müller, Lisa; Waterloo, Andreas R.; Dürr, Maximilian; Hübner, Eike; Ivanović-Burmazović, Ivana; Tykwinski, Rik R.; Burzlaff, Nicolai; New J. Chem. 40 (2016) 6127–; doi:10.1039/C5NJ03556B

data_7055546
_publ_section_title
;
 Carbon-rich cyclopentadienyl ruthenium allenylidene complexes
;
_journal_issue                   7
_journal_name_full               'New J. Chem.'
_journal_page_first              6127
_journal_paper_doi               10.1039/C5NJ03556B
_journal_volume                  40
_journal_year                    2016
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C65 H47 O P2 Ru, F6 P, C3 H6 O, C4 H10 O'
_chemical_formula_sum            'C72 H63 F6 O3 P3 Ru'
_chemical_formula_weight         1284.2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_date             2015-06-12T16:39:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                73.300(6)
_cell_angle_beta                 84.013(6)
_cell_angle_gamma                75.746(7)
_cell_formula_units_Z            2
_cell_length_a                   10.0465(8)
_cell_length_b                   15.3950(12)
_cell_length_c                   20.6856(18)
_cell_measurement_reflns_used    127
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      6
_cell_measurement_wavelength     0.71073
_cell_volume                     2968.1(4)
_computing_cell_refinement       'EVALCCD (Duisenberg, 2003)'
_computing_data_collection       'COLLECT (Bruker-Nonius, 2002)'
_computing_data_reduction        'EVALCCD (Duisenberg, 2003)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
 \f- and \w-rotations with 2.00 \% and 140 sec per frame
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53667
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.414
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1324
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.027
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     768
_refine_ls_number_reflns         10308
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1695P)^2^+7.3888P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.241
_reflns_number_gt                8050
_reflns_number_total             10308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5nj03556b2.cif
_cod_data_source_block           ssbu03
_cod_depositor_comments
'Adding full bibliography for 7055545--7055547.cif.'
_cod_database_code               7055546