Bis(μ-phenylmethanolato)bis({4-[(<i>E</i>)-(4-<i>tert</i>-butylphenyl)(2-pyridylmethylimino)methyl]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato}zinc(II))
Hsiao, Mon-Wei; Lin, Chu-Chieh; Acta Crystallographica Section E 65 (2009) m864–m865; doi:10.1107/S1600536809024544

data_2222576
_publ_section_title
Bis(\m-phenylmethanolato)bis({4-[(<i>E</i>)-(4-<i>tert</i>-butylphenyl)(2-pyridylmethylimino)methyl]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-olato}zinc(II))
_journal_coeditor_code           BT2979
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m864
_journal_page_last               m865
_journal_paper_doi               10.1107/S1600536809024544
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C27 H27 N4 O)2 (C7 H7 O)2]'
_chemical_formula_moiety         'C68 H68 N8 O4 Zn2'
_chemical_formula_sum            'C68 H68 N8 O4 Zn2'
_chemical_formula_weight         1192.04
_chemical_name_systematic
;
Bis(\m-phenylmethanolato)bis({4-[(<i>E</i>)-(4-<i>tert</i>-butylphenyl)(2-
pyridylmethylimino)methyl]-3-methyl-1-phenyl-1<i>H</i>-pyrazol-5-
olato}zinc(II))
;
_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                72.206(3)
_cell_angle_beta                 74.018(3)
_cell_angle_gamma                88.664(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0873(15)
_cell_length_b                   13.363(2)
_cell_length_c                   13.397(2)
_cell_measurement_reflns_used    4007
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.993
_cell_measurement_theta_min      2.337
_cell_volume                     1485.9(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0411
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8258
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.8131
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.442
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0902P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1366
_reflns_number_gt                4450
_reflns_number_total             5792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2979.cif
_cod_data_source_block           I
_cod_database_code               2222576
_cod_database_fobs_code          2222576