#------------------------------------------------------------------------------
#$Date: 2020-05-05 16:24:49 +0300 (Tue, 05 May 2020) $
#$Revision: 251642 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/37/7703704.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7703704
loop_
_publ_author_name
'Han, Seong Ho'
'Agbenyeke, Raphael Edem'
'Lee, Ga Yeon'
'Park, Bo Keun'
'Kim, Chang Gyoun'
'Lee, Young Kuk'
'Son, Seung Uk'
'Chung, Taek-Mo'
_publ_section_title
;
 Synthesis and characterization of novel zinc precursors for ZnO thin film
 deposition by atomic layer deposition.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4306
_journal_page_last               4314
_journal_paper_doi               10.1039/c9dt04644e
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C9 H21 N O Zn'
_chemical_formula_weight         224.64
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2019-07-28 deposited with the CCDC.	2020-03-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.905(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9302(3)
_cell_length_b                   7.9409(2)
_cell_length_c                   16.0244(5)
_cell_measurement_reflns_used    7189
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.46
_cell_measurement_theta_min      2.52
_cell_volume                     1132.19(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0131
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2219
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    2.130
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_correction_T_min  0.4829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            silver
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0181
_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/[σ²(Fo²)+(0.0211P)²+0.6785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0448
_refine_ls_wR_factor_ref         0.0457
_reflns_number_gt                2067
_reflns_number_total             2219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c9dt04644e1.cif
_cod_data_source_block           20160224lt_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'none' was changed to
'?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7703699--7703705.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7703704
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.352648(16) 0.05992(2) 0.027033(9) 0.01328(6) Uani 1 1 d . . .
O1 O 0.57209(10) 0.09259(13) 0.05789(6) 0.0143(2) Uani 1 1 d . . .
N1 N 0.33425(13) -0.11861(16) 0.12956(7) 0.0165(3) Uani 1 1 d . . .
C1 C 0.18434(16) 0.2254(2) 0.02111(9) 0.0204(3) Uani 1 1 d . . .
H1A H 0.0886 0.1619 0.0146 0.024 Uiso 1 1 calc R . .
H1B H 0.1875 0.2853 0.0754 0.024 Uiso 1 1 calc R . .
C2 C 0.18126(19) 0.3574(2) -0.04854(11) 0.0278(4) Uani 1 1 d . . .
H2A H 0.0941 0.4312 -0.0451 0.042 Uiso 1 1 calc R . .
H2B H 0.1742 0.3009 -0.1031 0.042 Uiso 1 1 calc R . .
H2C H 0.2736 0.4246 -0.0421 0.042 Uiso 1 1 calc R . .
C3 C 0.63019(15) 0.12281(19) 0.14178(9) 0.0153(3) Uani 1 1 d . . .
C4 C 0.58723(17) -0.0218(2) 0.19918(9) 0.0191(3) Uani 1 1 d . . .
H4A H 0.6316 -0.1270 0.1791 0.023 Uiso 1 1 calc R . .
H4B H 0.6351 0.0004 0.2562 0.023 Uiso 1 1 calc R . .
C5 C 0.42054(17) -0.05286(19) 0.20618(9) 0.0192(3) Uani 1 1 d . . .
H5A H 0.4102 -0.1338 0.2523 0.023 Uiso 1 1 calc R . .
H5B H 0.3740 0.0544 0.2220 0.023 Uiso 1 1 calc R . .
C6 C 0.56883(16) 0.29146(19) 0.16970(10) 0.0204(3) Uani 1 1 d . . .
H6A H 0.5975 0.3807 0.1319 0.031 Uiso 1 1 calc R . .
H6B H 0.6106 0.3163 0.2269 0.031 Uiso 1 1 calc R . .
H6C H 0.4590 0.2855 0.1681 0.031 Uiso 1 1 calc R . .
C7 C 0.80178(16) 0.1313(2) 0.14475(10) 0.0213(3) Uani 1 1 d . . .
H7A H 0.8313 0.2228 0.1085 0.032 Uiso 1 1 calc R . .
H7B H 0.8407 0.0243 0.1252 0.032 Uiso 1 1 calc R . .
H7C H 0.8432 0.1524 0.2024 0.032 Uiso 1 1 calc R . .
C8 C 0.38550(19) -0.2887(2) 0.10953(10) 0.0250(3) Uani 1 1 d . . .
H8A H 0.3749 -0.3635 0.1573 0.037 Uiso 1 1 calc R . .
H8B H 0.4912 -0.2844 0.0975 0.037 Uiso 1 1 calc R . .
H8C H 0.3245 -0.3317 0.0604 0.037 Uiso 1 1 calc R . .
C9 C 0.17458(17) -0.1271(2) 0.14588(11) 0.0287(4) Uani 1 1 d . . .
H9A H 0.1624 -0.2063 0.1917 0.043 Uiso 1 1 calc R . .
H9B H 0.1149 -0.1654 0.0953 0.043 Uiso 1 1 calc R . .
H9C H 0.1402 -0.0151 0.1615 0.043 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Zn1 C1 132.00(5) 3_655 . ?
O1 Zn1 O1 82.31(4) 3_655 . ?
C1 Zn1 O1 130.28(5) . . ?
O1 Zn1 N1 99.87(4) 3_655 . ?
C1 Zn1 N1 111.01(5) . . ?
O1 Zn1 N1 91.91(4) . . ?
O1 Zn1 Zn1 41.34(3) 3_655 3_655 ?
C1 Zn1 Zn1 150.87(4) . 3_655 ?
O1 Zn1 Zn1 40.96(3) . 3_655 ?
N1 Zn1 Zn1 97.80(3) . 3_655 ?
C3 O1 Zn1 129.48(8) . 3_655 ?
C3 O1 Zn1 121.88(8) . . ?
Zn1 O1 Zn1 97.69(4) 3_655 . ?
C8 N1 C9 108.72(13) . . ?
C8 N1 C5 110.71(12) . . ?
C9 N1 C5 108.09(12) . . ?
C8 N1 Zn1 112.75(9) . . ?
C9 N1 Zn1 107.40(9) . . ?
C5 N1 Zn1 109.01(9) . . ?
C2 C1 Zn1 116.94(10) . . ?
C2 C1 H1A 108.1 . . ?
Zn1 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
Zn1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C6 108.32(11) . . ?
O1 C3 C7 108.72(11) . . ?
C6 C3 C7 109.58(12) . . ?
O1 C3 C4 110.49(11) . . ?
C6 C3 C4 111.38(12) . . ?
C7 C3 C4 108.31(12) . . ?
C5 C4 C3 117.38(12) . . ?
C5 C4 H4A 108.0 . . ?
C3 C4 H4A 108.0 . . ?
C5 C4 H4B 108.0 . . ?
C3 C4 H4B 108.0 . . ?
H4A C4 H4B 107.2 . . ?
N1 C5 C4 115.90(12) . . ?
N1 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
N1 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 1.9816(10) 3_655 ?
Zn1 C1 1.9927(14) . ?
Zn1 O1 1.9966(9) . ?
Zn1 N1 2.1868(12) . ?
Zn1 Zn1 2.9954(3) 3_655 ?
O1 C3 1.4193(16) . ?
O1 Zn1 1.9816(10) 3_655 ?
N1 C8 1.471(2) . ?
N1 C9 1.4730(18) . ?
N1 C5 1.4874(19) . ?
C1 C2 1.530(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C6 1.528(2) . ?
C3 C7 1.5305(19) . ?
C3 C4 1.540(2) . ?
C4 C5 1.522(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Zn1 O1 C3 -147.09(12) 3_655 . . . ?
C1 Zn1 O1 C3 72.51(12) . . . . ?
N1 Zn1 O1 C3 -47.38(10) . . . . ?
Zn1 Zn1 O1 C3 -147.09(12) 3_655 . . . ?
O1 Zn1 O1 Zn1 0.0 3_655 . . 3_655 ?
C1 Zn1 O1 Zn1 -140.40(6) . . . 3_655 ?
N1 Zn1 O1 Zn1 99.70(5) . . . 3_655 ?
O1 Zn1 N1 C8 2.31(10) 3_655 . . . ?
C1 Zn1 N1 C8 144.90(10) . . . . ?
O1 Zn1 N1 C8 -80.21(10) . . . . ?
Zn1 Zn1 N1 C8 -39.50(10) 3_655 . . . ?
O1 Zn1 N1 C9 -117.43(10) 3_655 . . . ?
C1 Zn1 N1 C9 25.16(12) . . . . ?
O1 Zn1 N1 C9 160.05(10) . . . . ?
Zn1 Zn1 N1 C9 -159.24(10) 3_655 . . . ?
O1 Zn1 N1 C5 125.69(9) 3_655 . . . ?
C1 Zn1 N1 C5 -91.72(10) . . . . ?
O1 Zn1 N1 C5 43.17(9) . . . . ?
Zn1 Zn1 N1 C5 83.88(9) 3_655 . . . ?
O1 Zn1 C1 C2 -52.92(15) 3_655 . . . ?
O1 Zn1 C1 C2 68.88(14) . . . . ?
N1 Zn1 C1 C2 -179.27(11) . . . . ?
Zn1 Zn1 C1 C2 9.72(19) 3_655 . . . ?
Zn1 O1 C3 C6 159.85(9) 3_655 . . . ?
Zn1 O1 C3 C6 -64.38(13) . . . . ?
Zn1 O1 C3 C7 40.84(16) 3_655 . . . ?
Zn1 O1 C3 C7 176.60(9) . . . . ?
Zn1 O1 C3 C4 -77.90(14) 3_655 . . . ?
Zn1 O1 C3 C4 57.87(14) . . . . ?
O1 C3 C4 C5 -61.33(17) . . . . ?
C6 C3 C4 C5 59.11(17) . . . . ?
C7 C3 C4 C5 179.69(12) . . . . ?
C8 N1 C5 C4 65.69(16) . . . . ?
C9 N1 C5 C4 -175.32(13) . . . . ?
Zn1 N1 C5 C4 -58.89(14) . . . . ?
C3 C4 C5 N1 68.38(18) . . . . ?
