Chlorobis(η^5^-cyclopentadienyl)[<i>N</i>-(2,6-diisopropylphenyl)-<i>N</i>-(1-phenylvinyl)amide]zirconium(IV)
Rupert, Benjamin L.; Arnold, John; Krajete, Alexander; Acta Crystallographica Section E 62 (2006) m950–m951; doi:10.1107/S1600536806011007

data_2209057
_publ_section_title
Chlorobis(\h^5^-cyclopentadienyl)[<i>N</i>-(2,6-diisopropylphenyl)-<i>N</i>-(1-phenylvinyl)amide]zirconium(IV)
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m950
_journal_page_last               m951
_journal_paper_doi               10.1107/S1600536806011007
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zr Cl (C5 H5)2 (C20 H24 N)]'
_chemical_formula_moiety         'C30 H34 Cl N Zr '
_chemical_formula_sum            'C30 H34 Cl N Zr'
_chemical_formula_weight         535.28
_chemical_name_common
;
<i>N</i>-(2,6-Diisopropylphenyl)-<i>N</i>-(1-phenylvinyl)amide-zirconocene
chloride
;
_chemical_name_systematic
;
Chloro[<i>N</i>-(2,6-diisopropylphenyl)-<i>N</i>-(1-
phenylvinyl)amide]bis(\h^5^-cyclopentadienyl)zirconium
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5134(8)
_cell_length_b                   14.7180(10)
_cell_length_c                   18.591(2)
_cell_measurement_reflns_used    2777
_cell_measurement_temperature    161.0
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.4
_cell_volume                     2603.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  teXsan
_computing_structure_refinement
'teXsan (Molecular Structure Corporation & Rigaku Corporation, 1998)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.055
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11464
_diffrn_reflns_theta_full        24.7
_diffrn_reflns_theta_max         24.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.54
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       column
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.68
_refine_ls_abs_structure_details 'Flack (1983), 1807 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3249
_refine_ls_R_factor_all          0.065
_refine_ls_R_factor_gt           0.039
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.045
_refine_ls_wR_factor_ref         0.039
_reflns_number_gt                3249
_reflns_number_total             4287
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ya6282.cif
_cod_data_source_block           I
_cod_original_cell_volume        2603.2(4)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C30 H34 Cl N Zr '
_cod_database_code               2209057
_cod_database_fobs_code          2209057