Crystal structure of bis{2,4-di-<i>tert</i>-butyl-6-[(isopropylimino)methyl]phenolato-κ^2^<i>N</i>,<i>O</i>}zinc dichloromethane monosolvate
Hao, Yuan-Zeng; Acta Crystallographica Section E 70 (2014) m390–m391; doi:10.1107/S1600536814022636

data_2240163
_publ_section_title
;
 Crystal structure of
 bis{2,4-di-<i>tert</i>-butyl-6-[(isopropylimino)methyl]phenolato-\k^2^<i>N</i>,<i>O</i>}zinc
 dichloromethane monosolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m390
_journal_page_last               m391
_journal_paper_doi               10.1107/S1600536814022636
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (C18 H28 N1 O1)2], C H2 Cl2'
_chemical_formula_moiety         'C36 H56 N2 O2 Zn, C H2 Cl2'
_chemical_formula_sum            'C37 H58 Cl2 N2 O2 Zn'
_chemical_formula_weight         699.12
_chemical_name_systematic
'Bis{2,4-di-<i>tert</i>-butyl-6-[(isopropylimino)methyl]phenolato-\k^2^<i>N</i>,<i>O</i>}zinc dichloromethane 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                90.00
_cell_angle_beta                 104.807(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6653(17)
_cell_length_b                   14.6674(18)
_cell_length_c                   19.663(2)
_cell_measurement_reflns_used    5049
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.14
_cell_volume                     3810.3(8)
_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
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            22339
_diffrn_reflns_theta_full        27.08
_diffrn_reflns_theta_max         27.08
_diffrn_reflns_theta_min         1.75
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.817
_exptl_absorpt_correction_T_max  0.8157
_exptl_absorpt_correction_T_min  0.7254
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_crystal_colour            light-green
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.368
_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     413
_refine_ls_number_reflns         8281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+2.0294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                6513
_reflns_number_total             8281
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5038sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        3810.4(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240163
_cod_database_fobs_code          2240163