Bis[<i>N</i>-(2,6-diisopropylphenyl)amido][<i>N</i>-(2,6-diisopropylphenyl)imido]bis(pyridine-<i>N</i>)zirconium
Blake, Alexander J.; Nikonov, Georgii I.; Mountford, Philip; Acta Crystallographica Section C 53 (1997) 874–876; doi:10.1107/S0108270197002606

data_2006292
_publ_contact_author
;
 Dr A. J. Blake
 Department of Chemistry
 University of Nottingham
 Nottingham
 NG7 2RD
;
_publ_section_title
Bis[<i>N</i>-(2,6-diisopropylphenyl)amido][<i>N</i>-(2,6-diisopropylphenyl)imido]bis(pyridine-<i>N</i>)zirconium
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              874
_journal_page_last               876
_journal_paper_doi               10.1107/S0108270197002606
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         ' [Zr(C12 H17 N)(C12 H18 N)2 (C5 H5 N)2]'
_chemical_formula_sum            'C46 H63 N5 Zr'
_chemical_formula_weight         777.23
_chemical_name_systematic
;
 [N-(2,6-Diisopropylphenyl)imido-N] bis[N-(2,6-Diisopropylphenyl)amido-N]
 bis(pyridine-N) zirconium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90.000
_cell_angle_beta                 91.29(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   13.301(2)
_cell_length_b                   32.674(6)
_cell_length_c                   20.381(5)
_cell_measurement_reflns_used    52
_cell_measurement_temperature    210.0(2)
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      11.1
_cell_volume                     8855(3)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995a)'
_computing_data_reduction        'XRED (Stoe & Cie, 1995b)'
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      210.0(2)
_diffrn_measurement_device       'Stoe Stadi4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.078
_diffrn_reflns_av_sigmaI/netI    0.1280
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15850
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        15
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.283
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
    North, Phillips & Mathews, 1968
    Psi Scan Reflections used    Mu * R = 0.07
    H   K   L   2Theta   Chi   Imin/Imax
   -3   0   1     9.4   -74.8    0.959
   -3   2   1     9.7   -88.0    0.962
   -4   2   1    12.6   -83.9    0.948
   -4   3   3    14.0   -78.4    0.957
   -7   4   4    23.4   -83.4    0.960
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Sphenoid
_exptl_crystal_F_000             3312
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.41
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.786
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.14
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           blocked
_refine_ls_number_parameters     928
_refine_ls_number_reflns         8908
_refine_ls_number_restraints     17
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_obs          .0987
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      'Chebychev weighting scheme'
_refine_ls_wR_factor_all         0.1126
_refine_ls_wR_factor_obs         .0981
_reflns_number_observed          8908
_reflns_number_total             11992
_reflns_observed_criterion       >2.00\s(I)
_cod_data_source_file            cf1159.cif
_cod_data_source_block           cf1159
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic ' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic ' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'NO' changed to 'no'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C46 H63 Zr1 N5 '
_cod_database_code               2006292