#------------------------------------------------------------------------------
#$Date: 2022-05-03 04:42:45 +0300 (Tue, 03 May 2022) $
#$Revision: 274828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244882.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_7244882
loop_
_publ_author_name
'Lee, Hyemin'
'Kim, Min-Yeong'
'Lee, Haeri'
_publ_section_title
;
 Structural and anionic effects of microcrystalline Zn-CPs on
 4-nitrophenol sensing performances
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              12957
_journal_page_last               12966
_journal_paper_doi               10.1039/D2RA01239A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C15 H18 N8 O6 Zn'
_chemical_formula_sum            'C15 H18 N8 O6 Zn'
_chemical_formula_weight         471.74
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                87.742(2)
_cell_angle_beta                 89.147(2)
_cell_angle_gamma                83.008(2)
_cell_formula_units_Z            2
_cell_length_a                   8.4896(4)
_cell_length_b                   8.6765(5)
_cell_length_c                   14.6410(7)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.553
_cell_measurement_theta_min      2.367
_cell_volume                     1069.55(9)
_computing_cell_refinement       'Bruker APEXIII'
_computing_data_collection       'Bruker APEXIII'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'PHOTON II 14'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            40065
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.553
_diffrn_reflns_theta_min         2.367
_diffrn_source                   'I\^I1/4S 3.0 Microfocus'
_exptl_absorpt_coefficient_mu    1.196
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.058
_refine_diff_density_max         1.045
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         4826
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0417
_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)+(0.0532P)²+0.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1104
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4495
_reflns_number_total             4826
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra01239a2.cif
_cod_data_source_block           03-no3_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' 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.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7244882
_shelx_shelxl_version_number     2018/3
_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   0.726
_shelx_estimated_absorpt_t_max   0.934
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_1 Zn 0.59791(3) 0.23075(3) 0.73578(2) 0.02637(10) Uani 1 1 d . . . . .
N1_2 N 0.7978(2) 0.3158(2) 0.76725(12) 0.0254(3) Uani 1 1 d . . . . .
N2_2 N 0.9628(2) 0.4600(2) 0.82587(13) 0.0289(4) Uani 1 1 d . . . . .
N3_2 N 0.4621(2) 0.1809(2) 0.84153(12) 0.0249(3) Uani 1 1 d . . . . .
N4_2 N 0.3192(2) 0.0505(2) 0.93536(13) 0.0259(4) Uani 1 1 d . . . . .
N5_2 N 0.4894(2) 0.2832(2) 0.61557(12) 0.0282(4) Uani 1 1 d . . . . .
N6_2 N 0.3386(2) 0.3893(3) 0.50447(14) 0.0368(4) Uani 1 1 d . . . . .
C1_2 C 0.8105(3) 0.4406(2) 0.81456(15) 0.0285(4) Uani 1 1 d . . . . .
H1_2 H 0.723054 0.507396 0.837421 0.034 Uiso 1 1 calc R U . . .
C2_2 C 0.9505(3) 0.2527(3) 0.74795(17) 0.0328(5) Uani 1 1 d . . . . .
H2_2 H 0.979554 0.161730 0.714585 0.039 Uiso 1 1 calc R U . . .
C3_2 C 1.0531(3) 0.3411(3) 0.78410(17) 0.0355(5) Uani 1 1 d . . . . .
H3_2 H 1.165646 0.323860 0.781025 0.043 Uiso 1 1 calc R U . . .
C4_2 C 1.0197(3) 0.5860(3) 0.87526(17) 0.0364(5) Uani 1 1 d . . . . .
H4A_2 H 0.951718 0.684132 0.859611 0.044 Uiso 1 1 calc R U . . .
H4B_2 H 1.128916 0.598195 0.853999 0.044 Uiso 1 1 calc R U . . .
C5_2 C 1.0205(3) 0.5608(2) 0.97711(16) 0.0294(4) Uani 1 1 d . . . . .
H5_2 H 1.054069 0.640964 1.011779 0.035 Uiso 1 1 calc R U . . .
C6_2 C 0.3903(2) 0.0537(2) 0.85311(15) 0.0260(4) Uani 1 1 d . . . . .
H6_2 H 0.389430 -0.024007 0.809253 0.031 Uiso 1 1 calc R U . . .
C7_2 C 0.4357(3) 0.2611(3) 0.92110(15) 0.0285(4) Uani 1 1 d . . . . .
H7_2 H 0.473838 0.356656 0.933116 0.034 Uiso 1 1 calc R U . . .
C8_2 C 0.3468(3) 0.1815(3) 0.97915(16) 0.0302(4) Uani 1 1 d . . . . .
H8_2 H 0.310625 0.210540 1.038468 0.036 Uiso 1 1 calc R U . . .
C9_2 C 0.2208(3) -0.0671(3) 0.97083(17) 0.0298(4) Uani 1 1 d . . . . .
H9A_2 H 0.247921 -0.094862 1.035421 0.036 Uiso 1 1 calc R U . . .
H9B_2 H 0.242905 -0.162213 0.935260 0.036 Uiso 1 1 calc R U . . .
C10_2 C 0.0481(2) -0.0066(2) 0.96435(15) 0.0253(4) Uani 1 1 d . . . . .
H10_2 H 0.005950 0.023932 0.905738 0.030 Uiso 1 1 calc R U . . .
C11_2 C 0.3829(3) 0.3999(3) 0.59111(16) 0.0324(5) Uani 1 1 d . . . . .
H11_2 H 0.342727 0.481168 0.629882 0.039 Uiso 1 1 calc R U . . .
C12_2 C 0.5146(4) 0.1950(3) 0.53914(19) 0.0490(7) Uani 1 1 d . . . . .
H12_2 H 0.586300 0.102429 0.535456 0.059 Uiso 1 1 calc R U . . .
C13_2 C 0.4220(4) 0.2600(4) 0.4705(2) 0.0562(8) Uani 1 1 d . . . . .
H13_2 H 0.416254 0.223020 0.410585 0.067 Uiso 1 1 calc R U . . .
C14_2 C 0.2173(3) 0.4966(4) 0.4561(2) 0.0476(7) Uani 1 1 d . . . . .
H14A_2 H 0.237185 0.491834 0.389445 0.057 Uiso 1 1 calc R U . . .
H14B_2 H 0.225244 0.604126 0.474151 0.057 Uiso 1 1 calc R U . . .
C15_2 C 0.0536(3) 0.4569(3) 0.4774(2) 0.0456(6) Uani 1 1 d . . . . .
H15_2 H 0.026357 0.361576 0.456241 0.055 Uiso 1 1 calc R U . . .
O1_3 O 0.6795(2) 0.0135(2) 0.68794(12) 0.0434(4) Uani 1 1 d . . . . .
O2_3 O 0.7826(2) -0.0599(2) 0.81891(12) 0.0417(4) Uani 1 1 d . . . . .
O3_3 O 0.7856(4) -0.2233(2) 0.71228(18) 0.0739(8) Uani 1 1 d . . . . .
O4_3 O 0.4666(3) 0.5050(2) 0.76338(18) 0.0654(7) Uani 1 1 d . . . . .
O5_3 O 0.4843(3) 0.6610(3) 0.86933(17) 0.0679(7) Uani 1 1 d . . . . .
O6_3 O 0.3327(3) 0.7283(3) 0.7538(2) 0.0754(8) Uani 1 1 d . . . . .
N1_3 N 0.7498(2) -0.0900(2) 0.74020(13) 0.0280(4) Uani 1 1 d . . . . .
N2_3 N 0.4300(2) 0.6339(2) 0.79423(15) 0.0354(4) Uani 1 1 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'
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
N3_2 Zn1_1 N1_2 115.21(7) . . ?
N3_2 Zn1_1 N5_2 117.00(7) . . ?
N1_2 Zn1_1 N5_2 121.90(7) . . ?
N3_2 Zn1_1 O1_3 102.87(8) . . ?
N1_2 Zn1_1 O1_3 103.00(8) . . ?
N5_2 Zn1_1 O1_3 88.68(7) . . ?
C1_2 N1_2 C2_2 105.90(18) . . ?
C1_2 N1_2 Zn1_1 126.99(15) . . ?
C2_2 N1_2 Zn1_1 127.05(16) . . ?
C1_2 N2_2 C3_2 107.46(18) . . ?
C1_2 N2_2 C4_2 125.4(2) . . ?
C3_2 N2_2 C4_2 127.1(2) . . ?
C6_2 N3_2 C7_2 106.20(17) . . ?
C6_2 N3_2 Zn1_1 125.86(14) . . ?
C7_2 N3_2 Zn1_1 127.66(14) . . ?
C6_2 N4_2 C8_2 107.92(18) . . ?
C6_2 N4_2 C9_2 126.34(18) . . ?
C8_2 N4_2 C9_2 125.65(18) . . ?
C11_2 N5_2 C12_2 105.2(2) . . ?
C11_2 N5_2 Zn1_1 130.38(16) . . ?
C12_2 N5_2 Zn1_1 124.38(16) . . ?
C11_2 N6_2 C13_2 107.9(2) . . ?
C11_2 N6_2 C14_2 125.7(2) . . ?
C13_2 N6_2 C14_2 126.4(2) . . ?
N1_2 C1_2 N2_2 111.0(2) . . ?
N1_2 C1_2 H1_2 124.5 . . ?
N2_2 C1_2 H1_2 124.5 . . ?
C3_2 C2_2 N1_2 109.1(2) . . ?
C3_2 C2_2 H2_2 125.4 . . ?
N1_2 C2_2 H2_2 125.4 . . ?
C2_2 C3_2 N2_2 106.5(2) . . ?
C2_2 C3_2 H3_2 126.7 . . ?
N2_2 C3_2 H3_2 126.7 . . ?
N2_2 C4_2 C5_2 114.16(18) . . ?
N2_2 C4_2 H4A_2 108.7 . . ?
C5_2 C4_2 H4A_2 108.7 . . ?
N2_2 C4_2 H4B_2 108.7 . . ?
C5_2 C4_2 H4B_2 108.7 . . ?
H4A_2 C4_2 H4B_2 107.6 . . ?
C5_2 C5_2 C4_2 126.3(3) 2_767 . ?
C5_2 C5_2 H5_2 116.9 2_767 . ?
C4_2 C5_2 H5_2 116.9 . . ?
N3_2 C6_2 N4_2 110.43(18) . . ?
N3_2 C6_2 H6_2 124.8 . . ?
N4_2 C6_2 H6_2 124.8 . . ?
C8_2 C7_2 N3_2 109.05(19) . . ?
C8_2 C7_2 H7_2 125.5 . . ?
N3_2 C7_2 H7_2 125.5 . . ?
C7_2 C8_2 N4_2 106.41(19) . . ?
C7_2 C8_2 H8_2 126.8 . . ?
N4_2 C8_2 H8_2 126.8 . . ?
N4_2 C9_2 C10_2 110.49(17) . . ?
N4_2 C9_2 H9A_2 109.6 . . ?
C10_2 C9_2 H9A_2 109.6 . . ?
N4_2 C9_2 H9B_2 109.6 . . ?
C10_2 C9_2 H9B_2 109.6 . . ?
H9A_2 C9_2 H9B_2 108.1 . . ?
C10_2 C10_2 C9_2 123.4(3) 2_557 . ?
C10_2 C10_2 H10_2 118.3 2_557 . ?
C9_2 C10_2 H10_2 118.3 . . ?
N5_2 C11_2 N6_2 111.1(2) . . ?
N5_2 C11_2 H11_2 124.4 . . ?
N6_2 C11_2 H11_2 124.4 . . ?
C13_2 C12_2 N5_2 109.8(2) . . ?
C13_2 C12_2 H12_2 125.1 . . ?
N5_2 C12_2 H12_2 125.1 . . ?
C12_2 C13_2 N6_2 106.0(2) . . ?
C12_2 C13_2 H13_2 127.0 . . ?
N6_2 C13_2 H13_2 127.0 . . ?
N6_2 C14_2 C15_2 111.5(2) . . ?
N6_2 C14_2 H14A_2 109.3 . . ?
C15_2 C14_2 H14A_2 109.3 . . ?
N6_2 C14_2 H14B_2 109.3 . . ?
C15_2 C14_2 H14B_2 109.3 . . ?
H14A_2 C14_2 H14B_2 108.0 . . ?
C15_2 C15_2 C14_2 124.8(4) 2_566 . ?
C15_2 C15_2 H15_2 117.6 2_566 . ?
C14_2 C15_2 H15_2 117.6 . . ?
N1_3 O1_3 Zn1_1 120.65(14) . . ?
O2_3 N1_3 O3_3 120.2(2) . . ?
O2_3 N1_3 O1_3 120.32(18) . . ?
O3_3 N1_3 O1_3 119.50(19) . . ?
O4_3 N2_3 O6_3 119.7(2) . . ?
O4_3 N2_3 O5_3 118.3(2) . . ?
O6_3 N2_3 O5_3 121.8(2) . . ?
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_1 N3_2 1.9823(18) . ?
Zn1_1 N1_2 1.9979(17) . ?
Zn1_1 N5_2 2.0090(18) . ?
Zn1_1 O1_3 2.0728(18) . ?
N1_2 C1_2 1.324(3) . ?
N1_2 C2_2 1.374(3) . ?
N2_2 C1_2 1.337(3) . ?
N2_2 C3_2 1.367(3) . ?
N2_2 C4_2 1.467(3) . ?
N3_2 C6_2 1.328(3) . ?
N3_2 C7_2 1.382(3) . ?
N4_2 C6_2 1.340(3) . ?
N4_2 C8_2 1.373(3) . ?
N4_2 C9_2 1.470(3) . ?
N5_2 C11_2 1.315(3) . ?
N5_2 C12_2 1.380(3) . ?
N6_2 C11_2 1.338(3) . ?
N6_2 C13_2 1.359(4) . ?
N6_2 C14_2 1.471(3) . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.354(3) . ?
C2_2 H2_2 0.9500 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.499(3) . ?
C4_2 H4A_2 0.9900 . ?
C4_2 H4B_2 0.9900 . ?
C5_2 C5_2_$1 1.308(4) 2_767 ?
C5_2 H5_2 0.9500 . ?
C6_2 H6_2 0.9500 . ?
C7_2 C8_2 1.353(3) . ?
C7_2 H7_2 0.9500 . ?
C8_2 H8_2 0.9500 . ?
C9_2 C10_2 1.499(3) . ?
C9_2 H9A_2 0.9900 . ?
C9_2 H9B_2 0.9900 . ?
C10_2 C10_2_$2 1.316(4) 2_557 ?
C10_2 H10_2 0.9500 . ?
C11_2 H11_2 0.9500 . ?
C12_2 C13_2 1.348(4) . ?
C12_2 H12_2 0.9500 . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.497(4) . ?
C14_2 H14A_2 0.9900 . ?
C14_2 H14B_2 0.9900 . ?
C15_2 C15_2_$3 1.297(6) 2_566 ?
C15_2 H15_2 0.9500 . ?
O1_3 N1_3 1.255(2) . ?
O2_3 N1_3 1.235(2) . ?
O3_3 N1_3 1.243(3) . ?
O4_3 N2_3 1.226(3) . ?
O5_3 N2_3 1.240(3) . ?
O6_3 N2_3 1.231(3) . ?
