Bis(diethylamido-κ<i>N</i>)(diethylamine-κ<i>N</i>)bis(2,6-diisopropylphenylamido-κ<i>N</i>)zirconium(IV)
Zauliczny, Mateusz; Grubba, Rafał; Ponikiewski, Łukasz; Pikies, Jerzy; Acta Crystallographica Section E 69 (2013) m72–; doi:10.1107/S160053681205115X

data_2237367
_publ_section_title
;
 Bis(diethylamido-\k<i>N</i>)(diethylamine-\k<i>N</i>)bis(2,6-diisopropylphenylamido-\k<i>N</i>)zirconium(IV)
;
_journal_coeditor_code           NG5310
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m72
_journal_paper_doi               10.1107/S160053681205115X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zr (C12 H18 N)2 (C4 H10 N)2 (C4 H11 N)]'
_chemical_formula_moiety         'Zr (C4 H10 N)2 (C4 H11 N) (C12 H18 N)2'
_chemical_formula_sum            'C36 H67 N5 Zr'
_chemical_formula_weight         661.17
_chemical_name_systematic
;
Bis(diethylamido-\k<i>N</i>)(diethylamine-\k<i>N</i>)bis(2,6-
diisopropylphenylamido-\k<i>N</i>)zirconium(IV)
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                86.578(3)
_cell_angle_beta                 70.484(3)
_cell_angle_gamma                71.232(3)
_cell_formula_units_Z            2
_cell_length_a                   11.2079(3)
_cell_length_b                   13.1612(5)
_cell_length_c                   14.3443(6)
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3836
_cell_measurement_theta_min      2.904
_cell_volume                     1885.60(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent,  2010)'
_computing_data_collection       'CrysAlis PRO (Agilent,  2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent,  2010)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur (Sapphire2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11493
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.889
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.5829
_exptl_crystal_size_mid          0.3864
_exptl_crystal_size_min          0.3424
_refine_diff_density_max         1.824
_refine_diff_density_min         -2.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7412
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+9.6553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                5867
_reflns_number_total             7412
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5310.cif
_cod_data_source_block           I
_cod_original_cell_volume        1885.61(12)
_cod_database_code               2237367
_cod_database_fobs_code          2237367