(Ethanol-κ<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>O</i>',<i>N</i>,<i>N</i>'}zinc(II) ethanol solvate
Naser Eltaher Eltayeb; Siang Guan Teoh; Suchada Chantrapromma; Hoong-Kun Fun; Kamarulazizi Ibrahim; Acta Crystallographica Section E 63 (2007) m2024–m2025; doi:10.1107/S1600536807030863

data_2214126
_publ_section_title
;(Ethanol-\k<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2-phenylenebis(nitrilomethylidyne)]diphenolato-\k^4^<i>O</i>,<i>O</i>',<i>N</i>,<i>N</i>'}zinc(II)
 ethanol solvate
;
_journal_coeditor_code           CI2400
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2024
_journal_page_last               m2025
_journal_paper_doi               10.1107/S1600536807030863
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C36 H46 N2 O2) (C2 H6 O)], C2 H6 O'
_chemical_formula_moiety         'C38 H52 N2 O3 Zn, C2 H6 O'
_chemical_formula_sum            'C40 H58 N2 O4 Zn'
_chemical_formula_weight         696.25
_chemical_name_systematic
;
(Ethanol-\kO){4,4',6,6'-tetra-tert-butyl-2,2'-[1,2-
phenylenebis(nitrilomethylidyne)]diphenolato-
\k^4^O,<i>O</i>',<i>N</i>,<i>N</i>'}zinc(II) ethanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.3030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.0909(3)
_cell_length_b                   24.8935(6)
_cell_length_c                   11.6289(3)
_cell_measurement_reflns_used    8959
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.64
_cell_volume                     3786.55(16)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material
;
SHELXTL and PLATON (Spek, 2003)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker SMART APEXII CCD area-detector
;
_diffrn_measurement_method       \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  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32064
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.8215
_exptl_absorpt_correction_T_min  0.7700
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.555
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8595
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+3.4587P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1145
_refine_ls_wR_factor_ref         0.1326
_reflns_number_gt                6701
_reflns_number_total             8595
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2400.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214126
_cod_database_fobs_code          2214126