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#$Date: 2019-11-08 03:01:22 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224944 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/87/7058751.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_7058751
loop_
_publ_author_name
'Tella, Adedibu C.'
'Oladipo, Adetola C.'
'Adimula, Vincent O.'
'Ameen, Olanrewaju A.'
'Bourne, Susan A.'
'Ogunlaja, Adeniyi S.'
_publ_section_title
;
 Synthesis and crystal structures of a copper(ii) dinuclear complex and
 zinc(ii) coordination polymers as materials for efficient oxidative
 desulfurization of dibenzothiophene
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              14343
_journal_paper_doi               10.1039/C9NJ01456J
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C19 H22.1 N2 O4.2 S Zn'
_chemical_formula_weight         443.12
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-07-21 deposited with the CCDC.    2019-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.432(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8659(13)
_cell_length_b                   13.3682(9)
_cell_length_c                   17.1126(12)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      45.76
_cell_measurement_theta_min      4.9
_cell_volume                     4117.6(5)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42817
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         1.898
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_description       block
_exptl_crystal_F_000             1838
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.092
_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     264
_refine_ls_number_reflns         5153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0702
_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/[σ²(Fo²)+(0.1476P)²+5.2230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2182
_refine_ls_wR_factor_ref         0.2455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3616
_reflns_number_total             5153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj01456j2.cif
_cod_data_source_block           tella_a1
_cod_depositor_comments
'Adding full bibliography for 7058751--7058752.cif.'
_cod_original_formula_sum        'C19 H22.10 N2 O4.20 S Zn'
_cod_database_code               7058751
_shelx_shelxl_version_number     2017/1
_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.
;
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
Zn1 Zn 0.29456(3) 0.18520(4) 0.22951(3) 0.0646(2) Uani 1 1 d . . . . .
N1A N 0.26416(17) 0.1400(2) 0.3294(2) 0.0546(7) Uani 1 1 d . . . . .
C2A C 0.2246(3) 0.2014(3) 0.3620(3) 0.0673(11) Uani 1 1 d . . . . .
H2A H 0.217111 0.266834 0.342962 0.081 Uiso 1 1 calc R U . . .
C3A C 0.1945(3) 0.1723(3) 0.4224(3) 0.0696(11) Uani 1 1 d . . . . .
H3A H 0.167593 0.217698 0.443405 0.084 Uiso 1 1 calc R U . . .
C4A C 0.2042(2) 0.0766(3) 0.4513(2) 0.0612(9) Uani 1 1 d . . . . .
C5A C 0.2469(2) 0.0138(3) 0.4189(3) 0.0676(10) Uani 1 1 d . . . . .
H5A H 0.256472 -0.051356 0.438265 0.081 Uiso 1 1 calc R U . . .
C6A C 0.2747(2) 0.0474(3) 0.3586(3) 0.0594(9) Uani 1 1 d . . . . .
H6A H 0.302285 0.003531 0.337120 0.071 Uiso 1 1 calc R U . . .
C7A C 0.1671(3) 0.0396(4) 0.5124(3) 0.0794(13) Uani 1 1 d . . . . .
H7A1 H 0.144675 0.095718 0.532127 0.095 Uiso 1 1 calc R U . . .
H7A2 H 0.204161 0.010405 0.558826 0.095 Uiso 1 1 calc R U . . .
C8A C 0.1077(3) -0.0379(5) 0.4749(3) 0.0888(16) Uani 1 1 d . . . . .
H8A1 H 0.131791 -0.097652 0.463159 0.107 Uiso 1 1 calc R U . . .
H8A2 H 0.083114 -0.055691 0.515341 0.107 Uiso 1 1 calc R U . . .
C9A C 0.0501(3) -0.0064(4) 0.3986(3) 0.0808(13) Uani 1 1 d . . . . .
H9A1 H 0.074932 0.012672 0.358810 0.097 Uiso 1 1 calc R U . . .
H9A2 H 0.025698 0.052940 0.410859 0.097 Uiso 1 1 calc R U . . .
C10A C -0.0093(3) -0.0825(3) 0.3591(3) 0.0691(10) Uani 1 1 d . . . . .
C11A C -0.0794(3) -0.0509(4) 0.3206(3) 0.0725(11) Uani 1 1 d . . . . .
H11A H -0.091146 0.016736 0.319366 0.087 Uiso 1 1 calc R U . . .
C12A C -0.1323(3) -0.1191(3) 0.2839(3) 0.0701(11) Uani 1 1 d . . . . .
H12A H -0.179969 -0.095839 0.257719 0.084 Uiso 1 1 calc R U . . .
N13A N -0.12000(18) -0.2179(3) 0.2829(2) 0.0608(8) Uani 1 1 d . . . . .
C14A C -0.0517(3) -0.2501(4) 0.3216(3) 0.0751(12) Uani 1 1 d . . . . .
H14A H -0.041639 -0.318233 0.322303 0.090 Uiso 1 1 calc R U . . .
C15A C 0.0048(3) -0.1847(4) 0.3610(4) 0.0803(14) Uani 1 1 d . . . . .
H15A H 0.051774 -0.209027 0.388580 0.096 Uiso 1 1 calc R U . . .
O1B O 0.2189(2) 0.2918(4) 0.1751(3) 0.1079(15) Uani 1 1 d . . . . .
C2B C 0.1585(3) 0.2516(4) 0.1473(3) 0.0730(11) Uani 1 1 d . . . . .
O3B O 0.1474(4) 0.1631(4) 0.1558(4) 0.145(2) Uani 1 1 d . . . . .
C4B C 0.0942(3) 0.3183(5) 0.1007(5) 0.105(2) Uani 1 1 d . . . . .
H4B1 H 0.098181 0.380542 0.130868 0.126 Uiso 1 1 calc R U . . .
H4B2 H 0.101530 0.334404 0.048365 0.126 Uiso 1 1 calc R U . . .
C5B C 0.0175(3) 0.2821(5) 0.0841(4) 0.0971(16) Uani 1 1 d . . . . .
H5B1 H 0.007975 0.271557 0.136192 0.117 Uiso 1 1 calc R U . . .
H5B2 H 0.013658 0.217577 0.057257 0.117 Uiso 1 1 calc R U . . .
S6B S -0.05153(8) 0.35885(13) 0.02470(12) 0.0997(5) Uani 1 1 d . . . . .
C7B C -0.0639(4) 0.4687(7) 0.0780(8) 0.156(4) Uani 1 1 d . . . . .
H7B1 H -0.015202 0.490563 0.111234 0.187 Uiso 1 1 calc R U . . .
H7B2 H -0.083378 0.520447 0.037520 0.187 Uiso 1 1 calc R U . . .
C8B C -0.1077(4) 0.4644(7) 0.1265(5) 0.128(3) Uani 1 1 d . . . . .
H8B1 H -0.082287 0.422070 0.172373 0.153 Uiso 1 1 calc R U . . .
H8B2 H -0.151967 0.428340 0.096030 0.153 Uiso 1 1 calc R U . . .
C9B C -0.1340(3) 0.5538(6) 0.1623(6) 0.111(3) Uani 1 1 d . . . . .
O10B O -0.1420(5) 0.6331(6) 0.1094(6) 0.117(4) Uani 0.588(16) 1 d . . P A 1
O11B O -0.1606(6) 0.5526(7) 0.2110(7) 0.103(4) Uani 0.588(16) 1 d . . P A 1
O10C O -0.1827(6) 0.6042(13) 0.1527(9) 0.118(7) Uani 0.412(16) 1 d . . P A 2
O11C O -0.1003(11) 0.5344(8) 0.2535(8) 0.118(6) Uani 0.412(16) 1 d . . P A 2
O1W O -0.250000 0.750000 0.000000 0.126(5) Uiso 0.4 2 d S . P . .
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'
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
O10C Zn1 O1B 111.4(5) 3_545 .
O11B Zn1 O1B 144.0(4) 3_545 .
O10C Zn1 N1A 127.0(7) 3_545 .
O11B Zn1 N1A 96.1(3) 3_545 .
O1B Zn1 N1A 104.76(17) . .
O11B Zn1 N13A 108.1(3) 3_545 3
O1B Zn1 N13A 96.38(16) . 3
N1A Zn1 N13A 101.10(13) . 3
C6A N1A C2A 117.0(4) . .
C6A N1A Zn1 122.7(3) . .
C2A N1A Zn1 119.9(3) . .
N1A C2A C3A 123.2(4) . .
C4A C3A C2A 119.7(4) . .
C3A C4A C5A 117.0(4) . .
C3A C4A C7A 121.3(4) . .
C5A C4A C7A 121.6(4) . .
C6A C5A C4A 120.1(4) . .
N1A C6A C5A 122.9(4) . .
C4A C7A C8A 111.7(4) . .
C9A C8A C7A 115.4(5) . .
C8A C9A C10A 116.7(5) . .
C11A C10A C15A 118.0(4) . .
C11A C10A C9A 119.4(4) . .
C15A C10A C9A 122.6(5) . .
C10A C11A C12A 119.4(4) . .
N13A C12A C11A 124.1(4) . .
C14A N13A C12A 117.2(4) . .
C14A N13A Zn1 122.0(3) . 3_445
C12A N13A Zn1 120.7(3) . 3_445
N13A C14A C15A 121.7(5) . .
C14A C15A C10A 119.6(4) . .
C2B O1B Zn1 108.3(4) . .
O3B C2B O1B 123.8(6) . .
O3B C2B C4B 119.5(5) . .
O1B C2B C4B 116.7(5) . .
C5B C4B C2B 119.4(5) . .
C4B C5B S6B 116.2(5) . .
C5B S6B C7B 112.3(5) . .
C8B C7B S6B 118.9(7) . .
C7B C8B C9B 124.3(9) . .
O11B C9B O10B 122.0(9) . .
O11B C9B C8B 125.8(10) . .
O10C C9B C8B 141.9(9) . .
O10B C9B C8B 109.3(8) . .
O10C C9B O11C 109.1(12) . .
C8B C9B O11C 101.3(8) . .
C9B O11B Zn1 114.4(9) . 3_455
C9B O10C Zn1 127.4(11) . 3_455
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O10C 1.849(11) 3_545
Zn1 O11B 2.030(9) 3_545
Zn1 O1B 2.035(4) .
Zn1 N1A 2.050(3) .
Zn1 N13A 2.056(4) 3
N1A C6A 1.328(5) .
N1A C2A 1.338(5) .
C2A C3A 1.376(6) .
C3A C4A 1.363(6) .
C4A C5A 1.388(6) .
C4A C7A 1.506(6) .
C5A C6A 1.367(6) .
C7A C8A 1.520(7) .
C8A C9A 1.488(7) .
C9A C10A 1.514(7) .
C10A C11A 1.356(7) .
C10A C15A 1.390(7) .
C11A C12A 1.359(7) .
C12A N13A 1.342(6) .
N13A C14A 1.331(6) .
C14A C15A 1.387(7) .
O1B C2B 1.220(6) .
C2B O3B 1.217(7) .
C2B C4B 1.526(8) .
C4B C5B 1.471(8) .
C5B S6B 1.729(7) .
S6B C7B 1.781(8) .
C7B C8B 1.336(12) .
C8B C9B 1.494(9) .
C9B O11B 1.093(10) .
C9B O10C 1.111(14) .
C9B O10B 1.373(12) .
C9B O11C 1.521(16) .
