Reactions of Hexatriynes with Permethyltitanocene and -zirconocene Complexes: First NMR Observation of a Metallocene Sliding along a Polyyne Chain
Paul-Michael Pellny; Vladimir V. Burlakov; Perdita Arndt; Wolfgang Baumann; Anke Spannenberg; Uwe Rosenthal; Journal of the American Chemical Society 122 (2000) 6317–6318; doi:10.1021/ja994393h

data_4116073
_publ_section_title
;
 Reactions of Hexatriynes with Permethyltitanocene and -zirconocene
 Complexes: First NMR Observation of a Metallocene Sliding along a Polyyne
 Chain
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6317
_journal_page_last               6318
_journal_paper_doi               10.1021/ja994393h
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C34 H48 Zr'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2ybc'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 106.23(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.093(2)
_cell_length_b                   30.743(6)
_cell_length_c                   11.625(2)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     3120.2(12)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       STOE-IPDS
_diffrn_measurement_method       'LASER SCANNED IMAGING PLATE'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_min         1.32
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   'MEAN IMAGING PLATE INTENSITY METHOD'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0453P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0859
_refine_ls_wR_factor_obs         0.0821
_reflns_number_observed          2499
_reflns_number_total             3340
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja994393h_2.cif
_cod_data_source_block           249
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0453P)^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^)+(0.0453P)^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        3120.2(11)
_cod_database_code               4116073