Crystal structure of tetrakis[(4-methyl-pyridin-2-yl)tri-methylsilanyl- amido]zirconium(IV), Zr(C~9~H~15~N~2~Si)~4~
Noor, A.; Irrgang, T.; Kempe, R.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 415–418; doi:

data_8102036
_publ_section_title
;
Crystal structure of tetrakis[(4-methyl-pyridin-2-yl)tri-methylsilanyl-
amido]zirconium(IV), Zr(C~9~H~15~N~2~Si)~4~
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              415
_journal_page_last               418
_journal_volume                  221
_journal_year                    2006
_chemical_formula_structural     Zr(C9H15N2Si)4
_chemical_formula_sum            'C36 H60 N8 Si4 Zr'
_chemical_formula_weight         808.50
_chemical_name_systematic
;
 tetrakis[(4-methyl-pyridin-2-yl)-trimethylsilanyl-amido]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_creation_method           SHELXL-97
_cell_angle_alpha                69.448(4)
_cell_angle_beta                 75.278(4)
_cell_angle_gamma                88.159(4)
_cell_formula_units_Z            4
_cell_length_a                   12.0360(6)
_cell_length_b                   18.8040(9)
_cell_length_c                   21.5810(11)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    191(2)
_cell_volume                     4414.5(4)
_computing_data_collection       Stoe-X-Area
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR 97'
_diffrn_ambient_temperature      191(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0166
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15600
_diffrn_reflns_theta_full        25.80
_diffrn_reflns_theta_max         25.80
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.8828
_exptl_absorpt_correction_T_min  0.7500
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          1.1
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.00022(11)
_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   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         15600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0559P)^2^+2.3523P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                13181
_reflns_number_total             15600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1857.cff
_cod_data_source_block           k304a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Numerical' changed to
'numerical' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102036
_cell_measurement_2theta_min     2.51
_cell_measurement_2theta_max     52.28