Novel Heterobimetallic Compounds with Metal−Metal Bonds: The Use of Quinolyl-Substituted Metallocenes as Tridentate Ligands†
Enders, Markus; Kohl, Gerald; Pritzkow, Hans; Organometallics 21 (2002) 1111–; doi:10.1021/om010937o

data_4076694
_publ_section_title
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 Novel Heterobimetallic Compounds with Metal&#x2212;Metal Bonds:&#x00A0;
 The Use of Quinolyl-Substituted Metallocenes as Tridentate
 Ligands&#x2020;
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_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1111
_journal_paper_doi               10.1021/om010937o
_journal_volume                  21
_journal_year                    2002
_chemical_formula_moiety         'C28 H20 Cl N2 Ru Zn , 0.5(Cl3 Zn) '
_chemical_formula_sum            'C28 H20 Cl4 N2 Ru Zn2'
_chemical_formula_weight         758.07
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.3220(10)
_cell_angle_beta                 106.1510(10)
_cell_angle_gamma                90.4910(10)
_cell_formula_units_Z            2
_cell_length_a                   9.5003(7)
_cell_length_b                   11.1545(8)
_cell_length_c                   13.6848(9)
_cell_measurement_temperature    190(2)
_cell_volume                     1330.89(16)
_computing_cell_refinement       'Bruker SAINT'
_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      190(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23715
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.06
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    2.772
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.091
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         8905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0351P)^2^+1.2201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                6985
_reflns_number_total             8905
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010937o.cif
_cod_data_source_block           gko35
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        1330.88(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076694