(Dimethyl sulfoxide-κ<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2-dicyanoethene-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}zinc(II) acetonitrile monosolvate
Aazam, E. S.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 67 (2011) m314–m315; doi:10.1107/S160053681100359X

data_2229395
_publ_section_title
;
 (Dimethyl
 sulfoxide-\k<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2-dicyanoethene-1,2-diylbis(nitrilomethylidyne)]diphenolato-\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}zinc(II)
 acetonitrile monosolvate
;
_journal_coeditor_code           HB5794
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m314
_journal_page_last               m315
_journal_paper_doi               10.1107/S160053681100359X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C34 H42 N4 O2) (C2 H6 O S)], C2 H3 N'
_chemical_formula_moiety         'C36 H48 N4 O3 S Zn, C2 H3 N'
_chemical_formula_sum            'C38 H51 N5 O3 S Zn'
_chemical_formula_weight         723.27
_chemical_name_systematic
;
(Dimethyl
sulfoxide-\k<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2-
dicyanoethene-1,2-diylbis(nitrilomethylidyne)]diphenolato-
\k^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}zinc(II)
acetonitrile monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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
_cell_angle_beta                 92.4391(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.3288(7)
_cell_length_b                   17.7043(9)
_cell_length_c                   17.3932(9)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.3
_cell_volume                     3793.0(3)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997), DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'publCIF (Westrip, 2010) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.041
_diffrn_reflns_av_sigmaI/netI    0.038
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35700
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.3
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.603
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.002
_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^+1.6768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.075
_refine_ls_wR_factor_ref         0.080
_reflns_number_gt                7157
_reflns_number_total             8699
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5794.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2229395
_cod_database_fobs_code          2229395