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_2103021
_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_moiety         'C20 H30 Zn2'
_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           'XD routine XDCIF'
_cell_angle_alpha                109.908(10)
_cell_angle_beta                 101.551(8)
_cell_angle_gamma                93.905(9)
_cell_formula_units_Z            2
_cell_length_a                   6.9115(6)
_cell_length_b                   10.8895(14)
_cell_length_c                   13.8927(14)
_cell_measurement_reflns_used    5456
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      29.26
_cell_measurement_theta_min      3.00
_cell_volume                     952.61(19)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.5 (release 28-08-2006 CrysAlis171 .NET)
(compiled Aug 28 2006,13:05:05)
SORTAV (Blessing, 1989)
;
_computing_molecular_graphics    'XD2006 (Volkov et al, 2006)'
_computing_publication_material  'XD2006 (Volkov et al, 2006)'
_computing_structure_refinement  'XD2006 (Volkov et al, 2006)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measurement_device       'KUMA KM6-CH'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_source         'ESRF BM01A'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71000
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            57003
_diffrn_reflns_theta_max         43.50
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    2.513
_exptl_absorpt_correction_T_max  0.8811
_exptl_absorpt_correction_T_min  0.2718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    132
_refine_ls_number_parameters     782
_refine_ls_number_reflns         11249
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.036
_refine_ls_shift/su_max          0.04682
_refine_ls_shift/su_mean         0.00076
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.040
_reflns_number_gt                12354
_reflns_number_total             13873
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bs5050.cif
_cod_data_source_block           znzn
_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_cell_volume        952.61(18)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103021