{2,2'-[4-Methyl-4-azaheptane-1,7-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
Tai, Xi-Shi; Feng, Yi-Min; Zhang, Hua-Xiang; Acta Crystallographica Section E 64 (2008) m502–; doi:10.1107/S1600536808005060

data_2217780
_publ_section_title
{2,2'-[4-Methyl-4-azaheptane-1,7-diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
_journal_coeditor_code           HB2702
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m502
_journal_paper_doi               10.1107/S1600536808005060
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C21 H25 N3 O2)]'
_chemical_formula_moiety         'C21 H25 N3 O2 Zn'
_chemical_formula_sum            'C21 H25 N3 O2 Zn'
_chemical_formula_weight         416.81
_chemical_name_systematic
;
{2,2'-[4-Methyl-4-azaheptane-1,7-
diylbis(nitrilomethylidyne)]diphenolato}zinc(II)
;
_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                 92.1460(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7813(6)
_cell_length_b                   13.9833(12)
_cell_length_c                   20.766(2)
_cell_measurement_reflns_used    3004
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.355
_cell_measurement_theta_min      2.445
_cell_volume                     1967.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9657
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0392
_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^)+(0.036P)^2^+1.2726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0825
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                2434
_reflns_number_total             3465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2702.cif
_cod_data_source_block           I
_cod_original_cell_volume        1967.7(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2217780
_cod_database_fobs_code          2217780