Systematic molecular engineering of Zn-ketoiminates for application as precursors in atomic layer depositions of zinc oxide.
O' Donoghue, Richard; Peeters, Daniel; Rogalla, Detlef; Becker, Hans-Werner; Rechmann, Julian; Henke, Sebastian; Winter, Manuela; Devi, Anjana; Dalton transactions (Cambridge, England : 2003) 45 (2016) 19012–19023; doi:10.1039/c6dt03571j

data_7041043
_publ_section_title
;
 Systematic molecular engineering of Zn-ketoiminates for application as
 precursors in atomic layer depositions of zinc oxide.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              19012
_journal_page_last               19023
_journal_paper_doi               10.1039/c6dt03571j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C18 H32 N2 O4 Zn'
_chemical_formula_sum            'C18 H32 N2 O4 Zn'
_chemical_formula_weight         405.82
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-22
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;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2016-09-05 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.0814(19)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.1081(2)
_cell_length_b                   5.45455(12)
_cell_length_c                   17.4938(4)
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    106
_cell_measurement_theta_max      28.8029
_cell_measurement_theta_min      2.9473
_cell_volume                     960.73(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      106
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega  -55.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8506  -38.0000   30.0000 112

  2 omega -104.00    5.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2881  -66.0000  177.0000 109

  3 omega  -19.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8506   77.0000  -60.0000 138

  4 omega   34.00  121.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8506  179.0000  -60.0000 87

  5 omega  -19.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8506   77.0000  120.0000 138

  6 omega -122.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2881  179.0000  -90.0000 90

  7 omega -122.00  -32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2881  179.0000 -180.0000 90

  8 omega -115.00   14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2881  -38.0000    0.0000 129

  9 omega  -18.00   32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       20.8506   38.0000  -90.0000 50
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
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_diffrn_orient_matrix_UB_11      -0.0382754000
_diffrn_orient_matrix_UB_12      -0.0419855000
_diffrn_orient_matrix_UB_13      0.0294629000
_diffrn_orient_matrix_UB_21      0.0490512000
_diffrn_orient_matrix_UB_22      -0.0895608000
_diffrn_orient_matrix_UB_23      0.0106570000
_diffrn_orient_matrix_UB_31      0.0330372000
_diffrn_orient_matrix_UB_32      0.0844310000
_diffrn_orient_matrix_UB_33      0.0259847000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15203
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.735
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.451
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_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0225
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+0.4412P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                2052
_reflns_number_total             2173
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03571j2.cif
_cod_data_source_block           cvd364
_cod_depositor_comments
'Adding full bibliography for 7041043--7041046.cif.'
_cod_database_code               7041043
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C8(H8A,H8B), C7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3)
2.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C1(H1A,H1B,H1C), C9(H9A,H9B,H9C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'