<i>ansa</i>-[(<i>tert</i>-Butylamino)(isodicyclopentadienyl)dimethylsilane]Zr(NMe~2~)~2~ prepared by an amine-elimination reaction
Gallucci, Judith C.; Gentil, Sébastien; Pirio, Nadine; Meunier, Philippe; Gallou, Fabrice; Paquette, Leo A.; Acta Crystallographica Section C 59 (2003) m109–m111; doi:10.1107/S0108270103003172

data_2013268
_publ_section_title
;<i>ansa</i>-[(<i>tert</i>-Butylamino)(isodicyclopentadienyl)dimethylsilane]Zr(NMe~2~)~2~
 prepared by an amine-elimination reaction
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m109
_journal_page_last               m111
_journal_paper_doi               10.1107/S0108270103003172
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zr (C16 H25 N Si) (C2 H6 N)2]'
_chemical_formula_moiety         'C20 H37 N3 Si Zr'
_chemical_formula_structural     '[Zr (C16 H25 N Si) (C2 H6 N)2]'
_chemical_formula_sum            'C20 H37 N3 Si Zr'
_chemical_formula_weight         438.84
_chemical_name_common
;
Ansa-[(tert-butylamino)(isodicyclopentadienyl)dimethylsilane]Zr(NMe~2~)~2~
;
_chemical_name_systematic
;
(N-tert-butyl-N-{[(1,2,3,3a,7a-\h)-4,5,6,7-tetrahydro-4,7-methano-1H-inden-
2-yl]dimethylsilyl}amido)-\kN]bis(N-methylmethanaminato-\kN)zirconium(IV)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.5930(10)
_cell_length_b                   15.134(2)
_cell_length_c                   28.592(3)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.04
_cell_volume                     4583.7(9)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Nonius Kappa CCD aarea-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            41422
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4038
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0361P)^2^+6.0948P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                3443
_reflns_number_total             4038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1410.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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_database_code               2013268
_cod_database_fobs_code          2013268