Tribenzyl{η^5^-[2-(<i>p</i>-tolyl)prop-2-yl]cyclopentadienyl}zirconium
Sassmannshausen, Jörg; Rust, Jörg; Goddard, Richard; Acta Crystallographica Section C 56 (2000) e236–e237; doi:10.1107/S0108270100006089

data_2011039
_publ_section_title
;
 Tribenzyl{\h^5^-[2-(<i>p</i>-tolyl)prop-2-yl]cyclopentadienyl}zirconium
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e236
_journal_page_last               e237
_journal_paper_doi               10.1107/S0108270100006089
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Zr (C7 H7)3 (C15 H17)]'
_chemical_formula_moiety         'C36 H38 Zr'
_chemical_formula_sum            'C36 H38 Zr'
_chemical_formula_weight         561.88
_chemical_name_systematic
;
(\h^5^-(2-(p-tolyl)prop-2-yl)cyclopentadienyl)-tribenzylzirconium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.395(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.0892(18)
_cell_length_b                   11.0572(8)
_cell_length_c                   22.0033(15)
_cell_measurement_reflns_used    14107
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      1.86
_cell_volume                     5683.4(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full .978
_diffrn_measured_fraction_theta_max .978
_diffrn_measurement_device_type  'Siemens SMART'
_diffrn_measurement_method       'CCD \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .128
_diffrn_reflns_av_sigmaI/netI    .0955
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            49130
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        .0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .409
_exptl_absorpt_correction_T_max  .956
_exptl_absorpt_correction_T_min  .844
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XPREP; Siemens, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2352
_exptl_crystal_size_max          .53
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .11
_refine_diff_density_max         .77
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         13434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          .084
_refine_ls_R_factor_gt           .044
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0403P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                9028
_reflns_number_total             13434
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0288.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011039
_cod_database_fobs_code          2011039