Selective Dialkylation of a Doubly Linked Dicyclopentadiene Ligand and the Ensuing Ruthenium Complexes
Fier, Patrick S.; Reinig, Regina R.; King, Janeth; Dickerson, Christopher; Chin, Robert M.; Doucouré, Mantia; Brennessel, William; Organometallics 31 (2012) 261–; doi:10.1021/om200854n

data_4067873
_publ_section_title
;
 Selective Dialkylation of a Doubly Linked Dicyclopentadiene Ligand and
 the Ensuing Ruthenium Complexes
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              261
_journal_paper_doi               10.1021/om200854n
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C32 H46 Cl N4 Ru2, 0.5(Cl6 Zn2), C2 H3 N'
_chemical_formula_sum            'C34 H49 Cl4 N5 Ru2 Zn'
_chemical_formula_weight         937.09
_chemical_name_common            unimc15
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_method           SHELXL-97
_cell_angle_alpha                110.431(5)
_cell_angle_beta                 107.181(5)
_cell_angle_gamma                94.532(5)
_cell_formula_units_Z            4
_cell_length_a                   13.441(4)
_cell_length_b                   17.036(5)
_cell_length_c                   19.978(6)
_cell_measurement_reflns_used    3744
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.30
_cell_volume                     4010(2)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(1)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
_diffrn_measurement_method       'area detector, \w scans per \f'
_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  0.0982
_diffrn_reflns_av_sigmaI/netI    0.1163
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            68896
_diffrn_reflns_theta_full        29.57
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_min         1.30
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.633
_exptl_absorpt_correction_T_max  0.8804
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.720
_refine_diff_density_min         -1.806
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     858
_refine_ls_number_reflns         22445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1015P)^2^+17.3823P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1882
_refine_ls_wR_factor_ref         0.2336
_reflns_number_gt                12065
_reflns_number_total             22445
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200854n_si_001.cif
_cod_data_source_block           6
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067873