Simple Functionalizations of Pentamethylcyclopentadienyl Ligands by Reactions of Decamethylzirconocene Complexes with Carbon Dioxide
Burlakov, Vladimir V.; Arndt, Perdita; Baumann, Wolfgang; Spannenberg, Anke; Rosenthal, Uwe; Organometallics 25 (2006) 1317–1320; doi:10.1021/om051063z

data_4074964
_publ_section_title
;
 Simple Functionalizations of Pentamethylcyclopentadienyl Ligands by
 Reactions of Decamethylzirconocene Complexes with Carbon Dioxide
;
_journal_coden_ASTM              ORGND7
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1317
_journal_page_last               1320
_journal_paper_doi               10.1021/om051063z
_journal_volume                  25
_journal_year                    2006
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_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 93.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.363(3)
_cell_length_b                   24.786(5)
_cell_length_c                   21.233(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      4
_cell_volume                     7022(3)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
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_diffrn_reflns_theta_min         1.64
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_description       prism
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
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_refine_diff_density_min         -0.501
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1570
_refine_ls_wR_factor_obs         0.1419
_reflns_number_observed          4275
_reflns_number_total             6783
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om051063zsi20051213_054754.cif
_cod_data_source_block           ks042
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7021.7(25)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4074964