Dialkyl and Methyl-Alkyl Zirconocenes: Synthesis and Characterization of Zirconocene-Alkyls That Model the Polymeryl Chain in Alkene Polymerizations
Klamo, Sara B.; Wendt, Ola F.; Henling, Larry M.; Day, Michael W.; Bercaw, John E.; Organometallics 26 (2007) 3018–; doi:10.1021/om0601302

data_4072450
_publ_section_title
;
 Dialkyl and Methyl-Alkyl Zirconocenes:&#x00A0; Synthesis and
 Characterization of Zirconocene-Alkyls That Model the Polymeryl Chain in
 Alkene Polymerizations
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3018
_journal_paper_doi               10.1021/om0601302
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C20 H31 Cl Zr'
_chemical_formula_sum            'C20 H31 Cl Zr'
_chemical_formula_weight         398.12
_chemical_name_systematic
; 
 ? 
;
_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                101.6260(10)
_cell_angle_beta                 104.3560(10)
_cell_angle_gamma                100.4190(10)
_cell_formula_units_Z            4
_cell_length_a                   8.9772(2)
_cell_length_b                   13.5673(4)
_cell_length_c                   17.2242(5)
_cell_measurement_reflns_used    22335
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.84
_cell_measurement_theta_min      2.37
_cell_volume                     1930.85(9)
_computing_cell_refinement       'Bruker SAINT v6.45'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.45'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.830
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans at 7 \f settings'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
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_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54797
_diffrn_reflns_theta_full        46.45
_diffrn_reflns_theta_max         46.45
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.8382
_exptl_absorpt_correction_T_min  0.7857
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.36
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_refine_ls_hydrogen_treatment    Riding
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0668
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/s^2^(Fo^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                18839
_reflns_number_total             28459
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0601302si20060210_073335.cif
_cod_data_source_block           sbk11
_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.

'_refine_ls_weighting_scheme' value 'Sigma' changed to
'sigma' 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 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Direct methods' was changed to
'direct'.

'_atom_sites_solution_secondary' value 'Difference Fourier map' was
changed to 'difmap'.

'_atom_sites_solution_hydrogens' value 'Geometric positions' was
changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4072450