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_7041046
_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         'C20 H38 N4 O2 Zn'
_chemical_formula_sum            'C20 H38 N4 O2 Zn'
_chemical_formula_weight         431.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 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                 102.906(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.6251(2)
_cell_length_b                   5.40880(10)
_cell_length_c                   20.3670(3)
_cell_measurement_reflns_used    13688
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      28.6875
_cell_measurement_theta_min      3.0721
_cell_volume                     1140.90(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      113.15
_diffrn_detector_area_resol_mean 8.4171
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega   29.00   56.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   77.0000  -90.0000 27

  2 omega  -10.00  105.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   77.0000   60.0000 115

  3 omega  -12.00  101.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   77.0000  -60.0000 113

  4 omega  -62.00   51.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2881   77.0000 -180.0000 113

  5 omega  -70.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069  -38.0000  -30.0000 129

  6 omega  -19.00  119.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   77.0000 -120.0000 138

  7 omega    2.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069 -130.0000  -65.0000 81

  8 omega  -17.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   38.0000 -150.0000 129

  9 omega   34.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069  179.0000  120.0000 87

 10 omega -118.00  -65.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.2881 -140.0000    0.0000 53

 11 omega   34.00  121.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069  179.0000   30.0000 87

 12 omega   34.00   59.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069  179.0000  -90.0000 25

 13 omega  -17.00  112.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       21.0069   38.0000   30.0000 129
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0452265000
_diffrn_orient_matrix_UB_12      0.0188856000
_diffrn_orient_matrix_UB_13      0.0309435000
_diffrn_orient_matrix_UB_21      -0.0491075000
_diffrn_orient_matrix_UB_22      -0.0225259000
_diffrn_orient_matrix_UB_23      0.0178094000
_diffrn_orient_matrix_UB_31      0.0153023000
_diffrn_orient_matrix_UB_32      -0.1277830000
_diffrn_orient_matrix_UB_33      0.0014352000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0113
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20128
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.144
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
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    1.257
_exptl_crystal_description       prism
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.133
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2016
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0222
_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^)+(0.0290P)^2^+0.3899P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0563
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1947
_reflns_number_total             2016
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt03571j2.cif
_cod_data_source_block           cvd436
_cod_depositor_comments
'Adding full bibliography for 7041043--7041046.cif.'
_cod_database_code               7041046
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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), C10(H10A,H10B,H10C)
;
_shelx_res_checksum              17106
_olex2_submission_special_instructions 'No special instructions were received'