Bis(4-methyl-<i>N</i>-{(2<i>Z</i>,4<i>E</i>)-4-[(4-methylphenyl)imino]pent-2-en-2-yl}anilinido)zinc
Vaughan, Benjamin A.; Wetherby, Anthony E.; Waterman, Rory; Acta Crystallographica Section E 68 (2012) m343–; doi:10.1107/S1600536812007878

data_2234034
_publ_section_title
;
 Bis(4-methyl-<i>N</i>-{(2<i>Z</i>,4<i>E</i>)-4-[(4-methylphenyl)imino]pent-2-en-2-yl}anilinido)zinc
;
_journal_coeditor_code           WM2594
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m343
_journal_paper_doi               10.1107/S1600536812007878
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C19 H21 N2)2]'
_chemical_formula_moiety         'C38 H42 N4 Zn'
_chemical_formula_sum            'C38 H42 N4 Zn'
_chemical_formula_weight         620.13
_chemical_name_systematic
;
Bis(4-methyl-<i>N</i>-{(2<i>Z</i>,4<i>E</i>)-4-[(4-methylphenyl)imino]pent-2-
en-2-yl}anilinido)zinc
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.1266(13)
_cell_length_b                   18.8197(17)
_cell_length_c                   25.059(2)
_cell_measurement_reflns_used    9735
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.16
_cell_volume                     6662.1(10)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      125(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w 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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0114
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70818
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         7068
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0575P)^2^+7.4637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1111
_reflns_number_gt                6050
_reflns_number_total             7068
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2594.cif
_cod_data_source_block           I
_cod_original_cell_volume        6662.3(11)
_cod_database_code               2234034
_cod_database_fobs_code          2234034