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#$Date: 2022-11-09 10:14:39 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279139 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106027.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_8106027
loop_
_publ_author_name
'Njogu, Eric M.'
'Omondi, Bernard'
'Nyamori, Vincent O.'
_publ_section_title
;
 Crystal structure of
 aqua-bis{[2,6-dimethyl-N-(pyridin-2-ylmethylene)aniline-κ2
 N,N′]}zinc(II) triflate monohydrate [ZnC29H31N4O]CF3SO3⋅H2O
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              7
_journal_page_last               8
_journal_paper_doi               10.1515/ncrs-2017-0056
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C30 H34 F6 N4 O9 S2 Zn'
_chemical_formula_sum            'C30 H34 F6 N4 O9 S2 Zn'
_chemical_formula_weight         838.10
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 105.6550(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.8335(3)
_cell_length_b                   15.9222(3)
_cell_length_c                   17.3099(3)
_cell_measurement_reflns_used    45998
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.55
_cell_measurement_theta_min      1.993
_cell_volume                     3671.24(12)
_computing_cell_refinement       'SAINT-plus (Bruker, 2012)'
_computing_data_collection       'APEX2 (Bruker, 2012)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2012)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Smart ApexII CCD'
_diffrn_measurement_method       '0.5° φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37179
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.550
_diffrn_reflns_theta_min         1.993
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.305
_exptl_crystal_size_min          0.225
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.619
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4598
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0301
_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/[σ²(Fo²)+(0.0416P)²+4.2383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0806
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4402
_reflns_number_total             4598
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0056_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8106027
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.734
_shelx_estimated_absorpt_t_max   0.829
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58636(11) 0.16446(9) 0.09637(9) 0.0254(3) Uani 1 1 d . . . . .
H1 H 0.6384 0.1282 0.1249 0.030 Uiso 1 1 calc R U . . .
C2 C 0.58986(12) 0.19457(10) 0.02172(9) 0.0294(3) Uani 1 1 d . . . . .
H2 H 0.6439 0.1799 0.0002 0.035 Uiso 1 1 calc R U . . .
C3 C 0.51357(14) 0.24601(10) -0.02060(9) 0.0329(3) Uani 1 1 d . . . . .
H3 H 0.5145 0.2674 -0.0716 0.039 Uiso 1 1 calc R U . . .
C4 C 0.43533(12) 0.26606(10) 0.01250(9) 0.0294(3) Uani 1 1 d . . . . .
H4 H 0.3813 0.3006 -0.0157 0.035 Uiso 1 1 calc R U . . .
C5 C 0.43829(10) 0.23438(8) 0.08763(8) 0.0212(2) Uani 1 1 d . . . . .
C6 C 0.35893(10) 0.25436(8) 0.12689(8) 0.0221(2) Uani 1 1 d . . . . .
H6 H 0.3014 0.2853 0.0989 0.027 Uiso 1 1 calc R U . . .
C7 C 0.28886(10) 0.25144(8) 0.23538(8) 0.0208(2) Uani 1 1 d . . . . .
C8 C 0.29308(10) 0.32884(9) 0.27431(8) 0.0224(3) Uani 1 1 d . . . . .
C9 C 0.21556(12) 0.34873(10) 0.30857(9) 0.0297(3) Uani 1 1 d . . . . .
H9 H 0.2160 0.4013 0.3346 0.036 Uiso 1 1 calc R U . . .
C10 C 0.13788(12) 0.29268(12) 0.30509(10) 0.0356(4) Uani 1 1 d . . . . .
H10 H 0.0844 0.3076 0.3272 0.043 Uiso 1 1 calc R U . . .
C11 C 0.13823(12) 0.21490(12) 0.26927(10) 0.0359(4) Uani 1 1 d . . . . .
H11 H 0.0858 0.1762 0.2688 0.043 Uiso 1 1 calc R U . . .
C12 C 0.21379(11) 0.19230(10) 0.23396(9) 0.0282(3) Uani 1 1 d . . . . .
C13 C 0.21498(14) 0.10668(11) 0.19722(12) 0.0401(4) Uani 1 1 d . . . . .
H13A H 0.2670 0.0721 0.2328 0.060 Uiso 1 1 calc R U . . .
H13B H 0.2294 0.1124 0.1450 0.060 Uiso 1 1 calc R U . . .
H13C H 0.1494 0.0799 0.1899 0.060 Uiso 1 1 calc R U . . .
C14 C 0.37847(11) 0.38875(9) 0.27952(9) 0.0262(3) Uani 1 1 d . . . . .
H14A H 0.3702 0.4162 0.2275 0.039 Uiso 1 1 calc R U . . .
H14B H 0.4421 0.3578 0.2940 0.039 Uiso 1 1 calc R U . . .
H14C H 0.3789 0.4313 0.3205 0.039 Uiso 1 1 calc R U . . .
C19 C 0.84772(13) -0.01692(12) 0.54105(10) 0.0356(3) Uani 1 1 d . . . . .
N2 N 0.36794(8) 0.22986(7) 0.19870(7) 0.0194(2) Uani 1 1 d . . . . .
N1 N 0.51249(9) 0.18453(7) 0.12958(7) 0.0209(2) Uani 1 1 d . . . . .
O1 O 0.71058(10) 0.03691(13) 0.60156(8) 0.0583(4) Uani 1 1 d . . . . .
O1S O 0.47585(8) -0.05506(7) 0.36356(6) 0.0281(2) Uani 1 1 d D . . . .
O2 O 0.66110(10) -0.02128(9) 0.46732(9) 0.0500(4) Uani 1 1 d . . . . .
O3 O 0.74112(10) 0.11435(8) 0.49009(9) 0.0406(3) Uani 1 1 d . . . . .
O4 O 0.5000 0.04237(10) 0.2500 0.0365(4) Uani 1 2 d DS T P . .
F1 F 0.91832(8) 0.02730(10) 0.59202(7) 0.0575(4) Uani 1 1 d . . . . .
F2 F 0.87642(10) -0.02434(9) 0.47400(7) 0.0561(3) Uani 1 1 d . . . . .
F3 F 0.84563(12) -0.09299(10) 0.57108(11) 0.0763(5) Uani 1 1 d . . . . .
S1 S 0.72613(3) 0.03444(2) 0.52282(2) 0.02617(9) Uani 1 1 d . . . . .
Zn1 Zn 0.5000 0.16366(2) 0.2500 0.01972(7) Uani 1 2 d S T P . .
H1W H 0.5216(11) -0.0437(14) 0.4043(9) 0.041(6) Uiso 1 1 d D . . . .
H2W H 0.4217(10) -0.0513(16) 0.3759(13) 0.054(7) Uiso 1 1 d D . . . .
H3W H 0.4903(18) 0.0111(12) 0.2857(11) 0.050(6) Uiso 1 1 d D . . . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N1 C1 C2 122.56(13) . .
N1 C1 H1 118.7 . .
C2 C1 H1 118.7 . .
C3 C2 C1 118.97(14) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.08(14) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C5 C4 C3 118.28(14) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
N1 C5 C4 123.15(13) . .
N1 C5 C6 115.69(11) . .
C4 C5 C6 121.16(13) . .
N2 C6 C5 119.60(12) . .
N2 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C12 C7 C8 122.46(13) . .
C12 C7 N2 118.60(12) . .
C8 C7 N2 118.87(12) . .
C9 C8 C7 117.92(13) . .
C9 C8 C14 120.85(13) . .
C7 C8 C14 121.23(12) . .
C10 C9 C8 120.77(15) . .
C10 C9 H9 119.6 . .
C8 C9 H9 119.6 . .
C9 C10 C11 119.92(14) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 121.40(15) . .
C10 C11 H11 119.3 . .
C12 C11 H11 119.3 . .
C11 C12 C7 117.40(15) . .
C11 C12 C13 120.94(14) . .
C7 C12 C13 121.65(14) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C14 H14A 109.5 . .
C8 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C8 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
F3 C19 F1 108.35(15) . .
F3 C19 F2 107.78(16) . .
F1 C19 F2 106.73(15) . .
F3 C19 S1 111.27(13) . .
F1 C19 S1 110.90(12) . .
F2 C19 S1 111.62(11) . .
C6 N2 C7 117.91(11) . .
C6 N2 Zn1 114.38(9) . .
C7 N2 Zn1 127.70(8) . .
C1 N1 C5 117.94(12) . .
C1 N1 Zn1 130.20(10) . .
C5 N1 Zn1 111.30(9) . .
H1W O1S H2W 107.3(17) . .
Zn1 O4 H3W 126.8(16) . .
O3 S1 O2 114.65(9) . .
O3 S1 O1 115.23(10) . .
O2 S1 O1 115.18(10) . .
O3 S1 C19 104.03(8) . .
O2 S1 C19 102.81(9) . .
O1 S1 C19 102.47(8) . .
O4 Zn1 N2 120.31(3) . 2_655
O4 Zn1 N2 120.31(3) . .
N2 Zn1 N2 119.38(6) 2_655 .
O4 Zn1 N1 98.84(3) . .
N2 Zn1 N1 92.52(4) 2_655 .
N2 Zn1 N1 78.51(4) . .
O4 Zn1 N1 98.84(3) . 2_655
N2 Zn1 N1 78.52(4) 2_655 2_655
N2 Zn1 N1 92.53(4) . 2_655
N1 Zn1 N1 162.33(6) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.3394(18) .
C1 C2 1.391(2) .
C1 H1 0.9500 .
C2 C3 1.380(2) .
C2 H2 0.9500 .
C3 C4 1.392(2) .
C3 H3 0.9500 .
C4 C5 1.3851(19) .
C4 H4 0.9500 .
C5 N1 1.3448(18) .
C5 C6 1.4736(18) .
C6 N2 1.2763(17) .
C6 H6 0.9500 .
C7 C12 1.3972(19) .
C7 C8 1.3982(19) .
C7 N2 1.4467(16) .
C8 C9 1.3948(19) .
C8 C14 1.5020(19) .
C9 C10 1.386(2) .
C9 H9 0.9500 .
C10 C11 1.386(3) .
C10 H10 0.9500 .
C11 C12 1.393(2) .
C11 H11 0.9500 .
C12 C13 1.506(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C19 F3 1.322(2) .
C19 F1 1.328(2) .
C19 F2 1.329(2) .
C19 S1 1.8196(17) .
N2 Zn1 2.0884(11) .
N1 Zn1 2.1633(11) .
O1 S1 1.4366(14) .
O1S H1W 0.831(9) .
O1S H2W 0.834(9) .
O2 S1 1.4329(13) .
O3 S1 1.4304(12) .
O4 Zn1 1.9312(15) .
O4 H3W 0.832(9) .
Zn1 N2 2.0884(11) 2_655
Zn1 N1 2.1633(11) 2_655
