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_4116072
_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 Ti'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                67.33(3)
_cell_angle_beta                 76.78(3)
_cell_angle_gamma                73.38(3)
_cell_formula_units_Z            4
_cell_length_a                   12.866(3)
_cell_length_b                   15.594(3)
_cell_length_c                   18.197(4)
_cell_measurement_reflns_used    5000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     3199.0(14)
_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
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_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_theta_min         1.54
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   NO
_exptl_crystal_colour            GREEN
_exptl_crystal_density_diffrn    1.048
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1096
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_exptl_crystal_size_mid          0.3
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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^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1332
_refine_ls_wR_factor_obs         0.1203
_reflns_number_observed          3733
_reflns_number_total             6470
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja994393h_1.cif
_cod_data_source_block           247
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0689P)^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^)+(0.0689P)^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        3199.0(12)
_cod_database_code               4116072