Dichlorido(η^5^-cyclopentadienyl)[<i>N</i>-(2,6-dimethylphenyl)-<i>N</i>'-({(2,6-dimethylphenyl)[imino(phenyl)methyl-κ<i>N</i>]amino}dimethylsilyl)benzamidinato-κ^2^<i>N</i>,<i>N</i>']zirconium(IV) dichloromethane solvate
Li, Jing; Bai, Sheng-Di; Acta Crystallographica Section E 63 (2007) m3111–m3111; doi:10.1107/S1600536807054268

data_2216675
_publ_section_title
;Dichlorido(\h^5^-cyclopentadienyl)[<i>N</i>-(2,6-dimethylphenyl)-<i>N</i>'-({(2,6-dimethylphenyl)[imino(phenyl)methyl-\k<i>N</i>]amino}dimethylsilyl)benzamidinato-\k^2^<i>N</i>,<i>N</i>']zirconium(IV)
 dichloromethane solvate
;
_journal_coeditor_code           NG2353
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3111
_journal_page_last               m3111
_journal_paper_doi               10.1107/S1600536807054268
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zr (C5 H5) (C32 H35 N4 Si) Cl2], CH2 Cl2'
_chemical_formula_moiety         'C37 H40 Cl2 N4 Si Zr, C H2 Cl2'
_chemical_formula_sum            'C38 H42 Cl4 N4 Si Zr'
_chemical_formula_weight         815.87
_chemical_name_systematic
;
Dichlorido(\h^5^-cyclopentadienyl)[<i>N</i>-(2,6-dimethylphenyl)-<i>N</i>'-
({(2,6-dimethylphenyl)[imino(phenyl)methyl-
\kN]amino}dimethylsilyl)benzamidinato-\k^2^<i>N</i>,<i>N</i>']zirconium(IV)
dichloromethane monosolvate
;
_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
_cell_angle_alpha                115.042(2)
_cell_angle_beta                 103.692(2)
_cell_angle_gamma                92.069(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5134(13)
_cell_length_b                   15.206(2)
_cell_length_c                   15.369(2)
_cell_measurement_reflns_used    6394
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.698
_cell_measurement_theta_min      2.231
_cell_volume                     1933.5(4)
_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      213(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker Smart CCD-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  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7987
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        4.17
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_T_max  0.8349
_exptl_absorpt_correction_T_min  0.6047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.706
_refine_diff_density_min         -0.494
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         6657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0435P)^2^+1.5172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1020
_reflns_number_gt                6186
_reflns_number_total             6657
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2353.cif
_cod_data_source_block           I
_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.

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 '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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2216675
_cod_database_fobs_code          2216675