A doubly bridged isodicyclopentadienyl zirconium complex: bis{<i>N</i>-(3,5-dimethylphenyl)-<i>N</i>-[(η^5^-isodicyclopentadien-2-yl)dimethylsilyl]amido-κ<i>N</i>}zirconium(II) diethyl ether solvate
Gallucci, Judith C.; Gentil, Sébastien; Pirio, Nadine; Meunier, Philippe; Gallou, Fabrice; Paquette, Leo A.; Acta Crystallographica Section C 59 (2003) m67–m69; doi:10.1107/S0108270103000751

data_2013220
_publ_section_title
;A doubly bridged isodicyclopentadienyl zirconium complex:
 bis{<i>N</i>-(3,5-dimethylphenyl)-<i>N</i>-[(\h^5^-isodicyclopentadien-2-yl)dimethylsilyl]amido-\k<i>N</i>}zirconium(II)
 diethyl ether solvate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m67
_journal_page_last               m69
_journal_paper_doi               10.1107/S0108270103000751
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Zr (C20 H25 N Si)2] , C4 H10 O'
_chemical_formula_moiety         'C40 H50 N2 Si2 Zr , C4 H10 O'
_chemical_formula_sum            'C44 H60 N2 O Si2 Zr'
_chemical_formula_weight         780.34
_chemical_name_common
;
ansa-[isodicyclopentadienyl(dimethylsilane)(3,5-dimethylphenylamido)]~2~
zirconium
;
_chemical_name_systematic
;
bis{N-(3,5-dimethylphenyl)-N-[(\h^5^-isodicyclopentadien-
2-yl)dimethylsilyl]amido-\kN}zirconium(II) diethyl ether solvate
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.8480(10)
_cell_angle_beta                 78.0690(10)
_cell_angle_gamma                84.1940(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7036(2)
_cell_length_b                   11.6479(2)
_cell_length_c                   17.4618(3)
_cell_measurement_reflns_used    9071
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.04
_cell_volume                     2010.81(6)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_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 area-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  0.051
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50007
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.369
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.33
_refine_ls_goodness_of_fit_all   1.028
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     461
_refine_ls_number_reflns         9118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.063
_refine_ls_R_factor_gt           0.038
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0319P)^2^+1.2411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.086
_refine_ls_wR_factor_ref         0.077
_reflns_number_gt                7028
_reflns_number_total             9121
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq1005.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_original_sg_symbol_H-M      P_-1
_cod_original_formula_sum        'C44 H60 N2 O1 Si2 Zr1'
_cod_database_code               2013220