Dichloridobis{<i>N</i>-[(dimethylamino)dimethylsilyl]-2,6-dimethylanilido-κ^2^<i>N</i>,<i>N</i>'}hafnium(IV)
Chen, Juan; Cao, Ke-Ning; Guo, Jianping; Acta Crystallographica Section E 63 (2007) m3107–m3107; doi:10.1107/S1600536807059569

data_2216733
_publ_section_title
Dichloridobis{<i>N</i>-[(dimethylamino)dimethylsilyl]-2,6-dimethylanilido-\k^2^<i>N</i>,<i>N</i>'}hafnium(IV)
_journal_coeditor_code           RK2062
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3107
_journal_page_last               m3107
_journal_paper_doi               10.1107/S1600536807059569
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Hf (C12 H21 N2 Si )2 Cl2]'
_chemical_formula_moiety         'C24 H42 Cl2 Hf N4 Si2'
_chemical_formula_sum            'C24 H42 Cl2 Hf N4 Si2'
_chemical_formula_weight         692.19
_chemical_name_systematic
;
Dichloridobis{N-[(dimethylamino)dimethylsilyl]-2,6-dimethylanilido-
\k^2^<i>N</i>,<i>N</i>'}hafnium(IV)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.117(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.074(6)
_cell_length_b                   10.209(4)
_cell_length_c                   18.736(7)
_cell_measurement_reflns_used    5767
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.531
_cell_measurement_theta_min      2.346
_cell_volume                     2848.3(19)
_computing_cell_refinement       'SAINT  (Bruker, 2000)'
_computing_data_collection       'SMART  (Bruker, 2000)'
_computing_data_reduction        'SAINT  (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1999)'
_computing_publication_material  'SHELXL97   (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97   (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97   (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART area-detector diffractometer'
_diffrn_measurement_method       '\f-- and \w--scan'
_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  0.0350
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6574
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        7.70
_exptl_absorpt_coefficient_mu    3.954
_exptl_absorpt_correction_T_max  0.8268
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.742
_refine_diff_density_min         -1.440
_refine_ls_extinction_coef       0.00099(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         2510
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0404P)^2^+9.7887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2428
_reflns_number_total             2510
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2062.cif
_cod_data_source_block           I
_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:

'_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2848.4(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2216733
_cod_database_fobs_code          2216733