#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:24:27 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/31/7243126.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_7243126
loop_
_publ_author_name
'Hua, Feng-Zhen'
'Feng, Chao'
'Zhang, Ling-Mei'
'Yang, Yu-Meng'
'Zhang, Guo-Ning'
'Wang, Yu-Cheng'
'Zhao, Hong'
_publ_section_title
;
 Electrochemiluminescence properties and luminescence sensing of four
 novel polymers derived from 3-(pyrazin-2-yl)-1H-pyrazole-5-carboxylic
 acid
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              5463
_journal_page_last               5474
_journal_paper_doi               10.1039/D1CE00621E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C8 H8 Cl N4 O4 Zn1.5'
_chemical_formula_weight         357.69
_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   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2020-07-22 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_cell_angle_alpha                103.025(5)
_cell_angle_beta                 102.889(5)
_cell_angle_gamma                111.241(6)
_cell_formula_units_Z            2
_cell_length_a                   6.8724(4)
_cell_length_b                   8.5555(6)
_cell_length_c                   10.8947(7)
_cell_measurement_reflns_used    2611
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5130
_cell_measurement_theta_min      3.9460
_cell_volume                     547.97(7)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4674
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.860
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.860
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7240
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.679
_diffrn_reflns_theta_min         3.287
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.567
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81927
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.168
_exptl_crystal_description       needle
_exptl_crystal_F_000             356
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0340
_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)+(0.0357P)²+0.0344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0809
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2119
_reflns_number_total             2664
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00621e2.cif
_cod_data_source_block           ZH_62
_cod_depositor_comments
'Adding full bibliography for 7243125--7243128.cif.'
_cod_original_cell_volume        547.97(6)
_cod_original_formula_sum        'C8 H8 Cl N4 O4 Zn1.50'
_cod_database_code               7243126
_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.
;
_shelxl_version_number           2014-3
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 Zn 0.58823(6) 0.17786(4) 0.25035(3) 0.02072(12) Uani 1 1 d . . . . .
Zn2 Zn 0.5000 0.5000 0.0000 0.02454(14) Uani 1 2 d S . P . .
C1 C 0.7448(5) 0.2206(4) 0.5580(3) 0.0225(6) Uani 1 1 d . . . . .
H1 H 0.7219 0.1024 0.5300 0.027 Uiso 1 1 calc R U . . .
C2 C 0.8089(5) 0.3111(4) 0.6933(3) 0.0248(7) Uani 1 1 d . . . . .
H2 H 0.8285 0.2526 0.7540 0.030 Uiso 1 1 calc R U . . .
C3 C 0.8175(5) 0.5592(4) 0.6476(3) 0.0217(6) Uani 1 1 d . . . . .
H3 H 0.8435 0.6781 0.6764 0.026 Uiso 1 1 calc R U . . .
C4 C 0.7537(5) 0.4702(4) 0.5117(3) 0.0184(6) Uani 1 1 d . . . . .
C5 C 0.7207(5) 0.5507(4) 0.4090(3) 0.0166(6) Uani 1 1 d . . . . .
C6 C 0.7380(5) 0.7186(4) 0.4146(3) 0.0194(6) Uani 1 1 d . . . . .
H6 H 0.7825 0.8169 0.4899 0.023 Uiso 1 1 calc R U . . .
C7 C 0.6732(5) 0.7058(4) 0.2811(3) 0.0186(6) Uani 1 1 d . . . . .
C8 C 0.6316(5) 0.8310(4) 0.2162(3) 0.0221(6) Uani 1 1 d . . . . .
Cl1 Cl 0.21124(14) 0.04201(10) 0.17263(9) 0.0360(2) Uani 1 1 d . . . . .
H3B H 0.107(10) 0.291(7) -0.022(6) 0.11(2) Uiso 1 1 d . . . . .
H4B H 0.735(7) 0.082(5) 0.076(4) 0.056(14) Uiso 1 1 d . . . . .
N1 N 0.7151(4) 0.2981(3) 0.4669(2) 0.0183(5) Uani 1 1 d . . . . .
N2 N 0.8428(4) 0.4798(3) 0.7380(2) 0.0248(6) Uani 1 1 d . . . . .
N3 N 0.6517(4) 0.4454(3) 0.2798(2) 0.0184(5) Uani 1 1 d . . . . .
N4 N 0.6224(4) 0.5412(3) 0.2018(2) 0.0184(5) Uani 1 1 d . . . . .
O1 O 0.5446(4) 0.7698(3) 0.08976(19) 0.0275(5) Uani 1 1 d . . . . .
O2 O 0.6773(4) 0.9831(3) 0.28888(19) 0.0275(5) Uani 1 1 d . . . . .
O3 O 0.1618(4) 0.3838(4) 0.0021(2) 0.0339(6) Uani 1 1 d . . . . .
H3A H 0.1600 0.4247 0.0773 0.051 Uiso 1 1 calc R U . . .
O4 O 0.7212(4) 0.1678(3) 0.0998(2) 0.0284(5) Uani 1 1 d . . . . .
H4A H 0.6503 0.1878 0.0391 0.043 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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
O4 Zn1 O2 88.42(9) . 1_545 ?
O4 Zn1 N3 91.64(9) . . ?
O2 Zn1 N3 152.14(9) 1_545 . ?
O4 Zn1 N1 136.16(9) . . ?
O2 Zn1 N1 83.70(8) 1_545 . ?
N3 Zn1 N1 77.05(8) . . ?
O4 Zn1 Cl1 112.68(7) . . ?
O2 Zn1 Cl1 104.30(7) 1_545 . ?
N3 Zn1 Cl1 101.35(7) . . ?
N1 Zn1 Cl1 111.06(7) . . ?
N4 Zn2 N4 180.0 2_665 . ?
N4 Zn2 O1 78.12(8) 2_665 2_665 ?
N4 Zn2 O1 101.88(8) . 2_665 ?
N4 Zn2 O1 101.88(8) 2_665 . ?
N4 Zn2 O1 78.12(8) . . ?
O1 Zn2 O1 180.0 2_665 . ?
N4 Zn2 O3 90.37(9) 2_665 2_665 ?
N4 Zn2 O3 89.63(9) . 2_665 ?
O1 Zn2 O3 92.65(10) 2_665 2_665 ?
O1 Zn2 O3 87.35(10) . 2_665 ?
N4 Zn2 O3 89.63(9) 2_665 . ?
N4 Zn2 O3 90.37(9) . . ?
O1 Zn2 O3 87.35(10) 2_665 . ?
O1 Zn2 O3 92.65(10) . . ?
O3 Zn2 O3 180.0 2_665 . ?
N1 C1 C2 121.8(3) . . ?
N2 C2 C1 121.3(3) . . ?
N2 C3 C4 122.1(3) . . ?
N1 C4 C3 120.3(2) . . ?
N1 C4 C5 115.7(2) . . ?
C3 C4 C5 124.0(2) . . ?
N3 C5 C6 109.9(2) . . ?
N3 C5 C4 117.3(2) . . ?
C6 C5 C4 132.7(2) . . ?
C5 C6 C7 103.7(2) . . ?
N4 C7 C6 110.1(2) . . ?
N4 C7 C8 117.8(2) . . ?
C6 C7 C8 131.7(3) . . ?
O2 C8 O1 125.6(3) . . ?
O2 C8 C7 118.2(2) . . ?
O1 C8 C7 116.1(2) . . ?
C1 N1 C4 117.3(2) . . ?
C1 N1 Zn1 128.31(19) . . ?
C4 N1 Zn1 114.27(17) . . ?
C2 N2 C3 117.2(2) . . ?
N4 N3 C5 108.1(2) . . ?
N4 N3 Zn1 136.17(17) . . ?
C5 N3 Zn1 115.41(17) . . ?
N3 N4 C7 108.2(2) . . ?
N3 N4 Zn2 137.89(17) . . ?
C7 N4 Zn2 113.67(17) . . ?
C8 O1 Zn2 114.10(17) . . ?
C8 O2 Zn1 131.59(18) . 1_565 ?
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 O4 2.048(2) . ?
Zn1 O2 2.0660(19) 1_545 ?
Zn1 N3 2.101(2) . ?
Zn1 N1 2.173(2) . ?
Zn1 Cl1 2.2751(9) . ?
Zn2 N4 2.067(2) 2_665 ?
Zn2 N4 2.067(2) . ?
Zn2 O1 2.171(2) 2_665 ?
Zn2 O1 2.171(2) . ?
Zn2 O3 2.180(3) 2_665 ?
Zn2 O3 2.180(3) . ?
C1 N1 1.330(4) . ?
C1 C2 1.384(4) . ?
C2 N2 1.328(4) . ?
C3 N2 1.332(4) . ?
C3 C4 1.387(4) . ?
C4 N1 1.346(3) . ?
C4 C5 1.457(4) . ?
C5 N3 1.356(3) . ?
C5 C6 1.385(4) . ?
C6 C7 1.388(4) . ?
C7 N4 1.347(4) . ?
C7 C8 1.484(4) . ?
C8 O2 1.244(3) . ?
C8 O1 1.269(3) . ?
N3 N4 1.339(3) . ?
O2 Zn1 2.0661(19) 1_565 ?
