Crystal structure of bis(2,6-dimethylphenyl)-((Z)-1-pyridin-2-yl)prop-1-en-2-yl)amido(2,6-dimethyl- phenylimido)zirconium(IV) — tetrahydrofuran (1:2), Zr(C40H43N5) · 2C4H8O
Markus Graser; Holger Kopacka; Klaus Wurst; Benno Bildstein; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 673–; doi:

data_8102825
_publ_section_title
;
 Crystal structure of
 bis(2,6-dimethylphenyl)-((Z)-1-pyridin-2-yl)prop-1-en-2-yl)amido(2,6-dimethyl-
 phenylimido)zirconium(IV) --- tetrahydrofuran (1:2), Zr(C40H43N5)
 &#x00B7; 2C4H8O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              673
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C48 H59 N5 O2 Zr'
_chemical_formula_weight         829.22
_chemical_name_systematic
; 
bis(2,6-dimethylphenyl)((Z)-1-pyridin-2-yl)prop-1-
en-2-yl)amido(2,6-dimethylphenylimido)zirconium - tetrahydrofuran (1:2),
C~44~H~43~N^5^ ^.^ 2 C~4~H~8~O 
;
_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                68.694(2)
_cell_angle_beta                 83.355(2)
_cell_angle_gamma                75.061(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9303(3)
_cell_length_b                   12.7072(3)
_cell_length_c                   16.2035(3)
_cell_measurement_reflns_used    16145
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      1.0
_cell_volume                     2210.56(9)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
 DENZO (Otwinowski & Minor, 1997) and SCALEPACK 
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997) [3]'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) [3]'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997) [3]'
_diffrn_ambient_temperature      233(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scans'
_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  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13691
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         7754
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0407
_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^)+(0.0595P)^2^+0.8445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1109
_reflns_number_gt                6612
_reflns_number_total             7754
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3151.cff
_cod_data_source_block           mark
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102825