Distorted zinc coordination polyhedra in bis(1-ethoxy-2-{[(2-methoxyethyl)imino]methyl}propan-1-olato)zinc, a possible CVD precursor for zinc oxide thin films
Johnson, Keneshia O.; Brown, Antionette; Farris, Gabriella; Starks, Alexabria; Butcher, Ray J.; Matthews, Jason S.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022001475

data_2244038
_publ_section_title
;
 Distorted zinc coordination polyhedra in
 bis(1-ethoxy-2-{[(2-methoxyethyl)imino]methyl}propan-1-olato)zinc, a
 possible CVD precursor for zinc oxide thin films
;
_journal_coeditor_code           HB8009
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022001475
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Zn (C9 H16 N1 O3)2]'
_chemical_formula_moiety         'C18 H32 N2 O6 Zn'
_chemical_formula_sum            'C18 H32 N2 O6 Zn'
_chemical_formula_weight         437.82
_chemical_name_systematic
;
Bis(1-ethoxy-2-{[(2-methoxyethyl)imino]methyl}propan-1-olato)zinc
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 101.719(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.6212(4)
_cell_length_b                   14.8002(4)
_cell_length_c                   20.1288(7)
_cell_measurement_reflns_used    6033
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      75.3613
_cell_measurement_theta_min      2.9775
_cell_volume                     4265.0(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0885
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17610
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.007
_diffrn_reflns_theta_min         3.087
_exptl_absorpt_coefficient_mu    1.894
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysalisPro; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.4501
_exptl_crystal_size_mid          0.0936
_exptl_crystal_size_min          0.0575
_refine_diff_density_max         4.241
_refine_diff_density_min         -0.648
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         8591
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.1323
_refine_ls_R_factor_gt           0.1105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1511P)^2^+16.9004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2573
_refine_ls_wR_factor_ref         0.2766
_reflns_number_gt                6698
_reflns_number_total             8591
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8009sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2244038
_shelx_hkl_checksum              36925
_shelx_res_checksum              7260
_cod_database_fobs_code 2244038