Experimental and theoretical characterization of the Zn—Zn bond in [Zn~2~(η^5^-C~5~Me~5~)~2~]
Juan F. Van der Maelen Uria; Enrique Gutierrez Puebla; Angeles Monge; Santiago Garcia-Granda; Irene Resa; Ernesto Carmona; Maria Teresa Fernandez-Diaz; Garry J. McIntyre; Philip Pattison; Hans-Peter Weber; Acta Crystallographica Section B 63 (2007) 862–868; doi:10.1107/S0108768107045880

data_2103022
_publ_section_title
;
 Experimental and theoretical characterization of the Zn---Zn bond in
 [Zn~2~(\h^5^-C~5~Me~5~)~2~]
;
_journal_coeditor_code           BS5050
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              862
_journal_page_last               868
_journal_paper_doi               10.1107/S0108768107045880
_journal_volume                  63
_journal_year                    2007
_chemical_formula_sum            'C20 H30 Zn2'
_chemical_formula_weight         401.18
_chemical_name_systematic
;
 bis(\h^5^-Pentamethyl-cyclopentadienyl)-di-zinc(i)
;
_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                109.7770(10)
_cell_angle_beta                 101.6030(10)
_cell_angle_gamma                94.2010(10)
_cell_formula_units_Z            2
_cell_length_a                   6.9329(3)
_cell_length_b                   10.8831(5)
_cell_length_c                   13.8384(7)
_cell_measurement_temperature    170(2)
_cell_volume                     951.09(8)
_computing_data_collection       LAUEGEN
_computing_data_reduction        ARGONNE_BOXES
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 0.737
_diffrn_measured_fraction_theta_max 0.737
_diffrn_measurement_device_type  VIVALDI
_diffrn_measurement_method       Laue
_diffrn_radiation_source         'nuclear reactor'
_diffrn_radiation_type           white-beam
_diffrn_reflns_av_R_equivalents  0.3643
_diffrn_reflns_av_sigmaI/netI    0.2723
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8553
_diffrn_reflns_theta_full        21.75
_diffrn_reflns_theta_max         21.75
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.000
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             64
_exptl_crystal_size_max          2.0
_exptl_crystal_size_mid          1.0
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.598
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1779
_refine_ls_R_factor_gt           0.1047
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1322P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2643
_reflns_number_gt                985
_reflns_number_total             1665
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bs5050.cif
_cod_data_source_block           zn-zn
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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_sg_symbol_H-M      P-1
_cod_database_code               2103022