#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:07:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242524.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_7242524
loop_
_publ_author_name
'Sun, Shuang-Li'
'Sun, Xi-Yu'
'Sun, Qian'
'Gao, En-Qing'
_publ_section_title
;
 Highly efficient fluorescent chemosensor for nitro antibiotic detection
 based on luminescent coordination polymers with
 2,6-di(4-carboxyphenyl)pyrazine
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3167
_journal_page_last               3174
_journal_paper_doi               10.1039/D1CE00245G
_journal_volume                  23
_journal_year                    2021
_chemical_formula_sum            'C21 H19 Co N3 O6'
_chemical_formula_weight         468.32
_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-2014/7
_audit_update_record
;
2020-12-31 deposited with the CCDC.	2021-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                99.281(4)
_cell_angle_beta                 112.617(5)
_cell_angle_gamma                105.830(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5717(5)
_cell_length_b                   10.0806(4)
_cell_length_c                   11.8057(6)
_cell_measurement_reflns_used    5292
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.1290
_cell_measurement_theta_min      4.2440
_cell_volume                     965.12(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9475
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.445
_diffrn_reflns_theta_min         4.252
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.386
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34145
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       prism
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.287
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0620
_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)+(0.1246P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1713
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3433
_reflns_number_total             3763
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00245g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7242523--7242525.cif.'
_cod_original_cell_volume        965.12(9)
_cod_database_code               7242524
_publcif_datablock.id            {8146b9b5-39ef-417f-9901-a62469c16299}
_shelx_shelxl_version_number     2014/7
_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   0.496
_shelx_estimated_absorpt_t_max   3.772
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.496
_oxdiff_exptl_absorpt_empirical_full_max 3.772
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_publcif_funding_html
;
;
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
Co01 Co 1.22736(5) 0.96336(5) 1.02705(5) 0.0104(2) Uani 1 1 d . . . . .
O2 O 0.8323(3) 0.8917(2) 0.8756(2) 0.0143(5) Uani 1 1 d . . . . .
O3 O -0.5183(3) 0.0665(2) 0.1482(2) 0.0144(5) Uani 1 1 d . . . . .
O4 O -0.6573(3) -0.0904(3) 0.2113(2) 0.0170(5) Uani 1 1 d . . . . .
O1 O 1.0135(3) 0.7892(2) 0.9529(2) 0.0146(5) Uani 1 1 d . . . . .
O5 O 1.2926(3) 0.8220(3) 0.9252(2) 0.0153(5) Uani 1 1 d . . . . .
N1 N 0.1947(3) 0.2461(3) 0.7156(3) 0.0133(6) Uani 1 1 d . . . . .
N2 N 0.2177(3) 0.0835(3) 0.8873(3) 0.0126(6) Uani 1 1 d . . . . .
O6 O 1.0878(4) 0.5835(3) 0.7290(3) 0.0411(8) Uani 1 1 d . . . . .
C8 C 0.3362(4) 0.2753(3) 0.8185(3) 0.0117(6) Uani 1 1 d . . . . .
C1 C 0.8688(4) 0.7870(3) 0.9040(3) 0.0126(6) Uani 1 1 d . . . . .
C2 C 0.7342(4) 0.6498(3) 0.8782(3) 0.0130(6) Uani 1 1 d . . . . .
C3 C 0.7644(4) 0.5393(4) 0.9302(3) 0.0147(7) Uani 1 1 d . . . . .
H3A H 0.8712 0.5480 0.9786 0.018 Uiso 1 1 calc R U . . .
C7 C 0.4762(4) 0.4027(3) 0.8393(3) 0.0124(6) Uani 1 1 d . . . . .
C4 C 0.5725(4) 0.6339(4) 0.8055(3) 0.0141(6) Uani 1 1 d . . . . .
H4A H 0.5502 0.7055 0.7690 0.017 Uiso 1 1 calc R U . . .
N3 N 0.8122(4) 0.4854(4) 0.6402(3) 0.0307(8) Uani 1 1 d . . . . .
C11 C 0.0653(4) 0.1343(4) 0.6971(3) 0.0126(6) Uani 1 1 d . . . . .
C9 C 0.3477(4) 0.1921(3) 0.9036(3) 0.0127(6) Uani 1 1 d . . . . .
H9A H 0.4479 0.2128 0.9730 0.015 Uiso 1 1 calc R U . . .
C18 C -0.5263(4) -0.0005(4) 0.2315(3) 0.0138(7) Uani 1 1 d . . . . .
C17 C -0.3733(4) 0.0366(4) 0.3526(3) 0.0146(7) Uani 1 1 d . . . . .
C5 C 0.6380(4) 0.4174(4) 0.9106(3) 0.0155(7) Uani 1 1 d . . . . .
H5A H 0.6605 0.3447 0.9451 0.019 Uiso 1 1 calc R U . . .
C6 C 0.4451(4) 0.5129(4) 0.7871(3) 0.0140(7) Uani 1 1 d . . . . .
H6A H 0.3382 0.5048 0.7398 0.017 Uiso 1 1 calc R U . . .
C10 C 0.0759(4) 0.0548(4) 0.7847(3) 0.0142(7) Uani 1 1 d . . . . .
H10A H -0.0168 -0.0193 0.7716 0.017 Uiso 1 1 calc R U . . .
C12 C -0.0891(4) 0.1002(4) 0.5797(3) 0.0123(6) Uani 1 1 d . . . . .
C15 C -0.2319(4) 0.1517(4) 0.3841(3) 0.0222(8) Uani 1 1 d . . . . .
H15A H -0.2315 0.2084 0.3294 0.027 Uiso 1 1 calc R U . . .
C14 C -0.0924(4) 0.1827(4) 0.4956(4) 0.0228(8) Uani 1 1 d . . . . .
H14A H 0.0011 0.2599 0.5148 0.027 Uiso 1 1 calc R U . . .
C13 C -0.2311(5) -0.0121(4) 0.5504(4) 0.0308(10) Uani 1 1 d . . . . .
H13A H -0.2326 -0.0676 0.6059 0.037 Uiso 1 1 calc R U . . .
C16 C -0.3706(4) -0.0418(5) 0.4385(4) 0.0317(10) Uani 1 1 d . . . . .
H16A H -0.4653 -0.1167 0.4208 0.038 Uiso 1 1 calc R U . . .
C20 C 0.9607(5) 0.4885(5) 0.7056(4) 0.0355(10) Uani 1 1 d . . . . .
H20A H 0.9695 0.4107 0.7371 0.043 Uiso 1 1 calc R U . . .
C22 C 0.6692(5) 0.3607(5) 0.6098(5) 0.0403(11) Uani 1 1 d . . . . .
H22A H 0.5727 0.3782 0.5620 0.060 Uiso 1 1 calc R U . . .
H22B H 0.6705 0.2768 0.5592 0.060 Uiso 1 1 calc R U . . .
H22C H 0.6700 0.3451 0.6881 0.060 Uiso 1 1 calc R U . . .
C19 C 0.7872(6) 0.6067(5) 0.5917(5) 0.0406(11) Uani 1 1 d . . . . .
H19A H 0.6727 0.5868 0.5466 0.061 Uiso 1 1 calc R U . . .
H19B H 0.8374 0.6934 0.6626 0.061 Uiso 1 1 calc R U . . .
H19C H 0.8351 0.6191 0.5342 0.061 Uiso 1 1 calc R U . . .
H5W1 H 1.368(8) 0.864(7) 0.895(6) 0.068(19) Uiso 1 1 d . . . . .
H5W2 H 1.220(6) 0.761(5) 0.869(4) 0.020(11) Uiso 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 '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
O2 Co01 O1 98.42(9) 2_777 . ?
O2 Co01 O5 177.71(9) 2_777 . ?
O1 Co01 O5 83.29(10) . . ?
O2 Co01 O3 94.31(9) 2_777 1_766 ?
O1 Co01 O3 151.18(9) . 1_766 ?
O5 Co01 O3 84.82(10) . 1_766 ?
O2 Co01 N2 90.06(10) 2_777 1_665 ?
O1 Co01 N2 109.35(10) . 1_665 ?
O5 Co01 N2 87.93(10) . 1_665 ?
O3 Co01 N2 96.33(9) 1_766 1_665 ?
O2 Co01 O4 88.39(9) 2_777 1_766 ?
O1 Co01 O4 94.50(9) . 1_766 ?
O5 Co01 O4 93.00(9) . 1_766 ?
O3 Co01 O4 60.01(9) 1_766 1_766 ?
N2 Co01 O4 156.07(10) 1_665 1_766 ?
C1 O2 Co01 129.2(2) . 2_777 ?
C18 O3 Co01 92.10(18) . 1_344 ?
C18 O4 Co01 87.47(19) . 1_344 ?
C1 O1 Co01 128.4(2) . . ?
Co01 O5 H5W1 117(4) . . ?
Co01 O5 H5W2 114(3) . . ?
H5W1 O5 H5W2 108(5) . . ?
C8 N1 C11 117.6(3) . . ?
C9 N2 C10 117.7(3) . . ?
C9 N2 Co01 122.2(2) . 1_445 ?
C10 N2 Co01 120.1(2) . 1_445 ?
N1 C8 C9 120.9(3) . . ?
N1 C8 C7 116.6(3) . . ?
C9 C8 C7 122.4(3) . . ?
O2 C1 O1 124.0(3) . . ?
O2 C1 C2 118.4(3) . . ?
O1 C1 C2 117.6(3) . . ?
C3 C2 C4 118.4(3) . . ?
C3 C2 C1 122.1(3) . . ?
C4 C2 C1 119.4(3) . . ?
C5 C3 C2 121.0(3) . . ?
C5 C3 H3A 119.5 . . ?
C2 C3 H3A 119.5 . . ?
C5 C7 C6 118.8(3) . . ?
C5 C7 C8 122.4(3) . . ?
C6 C7 C8 118.8(3) . . ?
C6 C4 C2 120.9(3) . . ?
C6 C4 H4A 119.6 . . ?
C2 C4 H4A 119.6 . . ?
C20 N3 C22 121.4(4) . . ?
C20 N3 C19 120.4(4) . . ?
C22 N3 C19 118.1(4) . . ?
N1 C11 C10 121.3(3) . . ?
N1 C11 C12 116.8(3) . . ?
C10 C11 C12 121.9(3) . . ?
N2 C9 C8 121.4(3) . . ?
N2 C9 H9A 119.3 . . ?
C8 C9 H9A 119.3 . . ?
O4 C18 O3 120.4(3) . . ?
O4 C18 C17 121.8(3) . . ?
O3 C18 C17 117.8(3) . . ?
C16 C17 C15 117.8(3) . . ?
C16 C17 C18 120.2(3) . . ?
C15 C17 C18 121.9(3) . . ?
C3 C5 C7 120.5(3) . . ?
C3 C5 H5A 119.7 . . ?
C7 C5 H5A 119.7 . . ?
C4 C6 C7 120.4(3) . . ?
C4 C6 H6A 119.8 . . ?
C7 C6 H6A 119.8 . . ?
N2 C10 C11 121.1(3) . . ?
N2 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C13 C12 C14 118.3(3) . . ?
C13 C12 C11 122.2(3) . . ?
C14 C12 C11 119.5(3) . . ?
C14 C15 C17 120.8(3) . . ?
C14 C15 H15A 119.6 . . ?
C17 C15 H15A 119.6 . . ?
C15 C14 C12 121.1(3) . . ?
C15 C14 H14A 119.5 . . ?
C12 C14 H14A 119.5 . . ?
C16 C13 C12 120.1(3) . . ?
C16 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C17 C16 C13 121.9(3) . . ?
C17 C16 H16A 119.1 . . ?
C13 C16 H16A 119.1 . . ?
O6 C20 N3 126.4(5) . . ?
O6 C20 H20A 116.8 . . ?
N3 C20 H20A 116.8 . . ?
N3 C22 H22A 109.5 . . ?
N3 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N3 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Co01 O2 2.049(2) 2_777 ?
Co01 O1 2.050(2) . ?
Co01 O5 2.092(3) . ?
Co01 O3 2.125(2) 1_766 ?
Co01 N2 2.188(3) 1_665 ?
Co01 O4 2.259(2) 1_766 ?
O2 C1 1.255(4) . ?
O2 Co01 2.049(2) 2_777 ?
O3 C18 1.293(4) . ?
O3 Co01 2.125(2) 1_344 ?
O4 C18 1.237(4) . ?
O4 Co01 2.259(2) 1_344 ?
O1 C1 1.271(4) . ?
O5 H5W1 0.95(7) . ?
O5 H5W2 0.76(5) . ?
N1 C8 1.341(4) . ?
N1 C11 1.343(4) . ?
N2 C9 1.337(4) . ?
N2 C10 1.342(4) . ?
N2 Co01 2.188(3) 1_445 ?
O6 C20 1.222(5) . ?
C8 C9 1.402(4) . ?
C8 C7 1.486(4) . ?
C1 C2 1.502(4) . ?
C2 C3 1.401(5) . ?
C2 C4 1.399(4) . ?
C3 C5 1.382(4) . ?
C3 H3A 0.9300 . ?
C7 C5 1.400(4) . ?
C7 C6 1.401(5) . ?
C4 C6 1.386(4) . ?
C4 H4A 0.9300 . ?
N3 C20 1.319(6) . ?
N3 C22 1.456(5) . ?
N3 C19 1.470(6) . ?
C11 C10 1.397(5) . ?
C11 C12 1.490(4) . ?
C9 H9A 0.9300 . ?
C18 C17 1.499(4) . ?
C17 C16 1.380(5) . ?
C17 C15 1.390(5) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C10 H10A 0.9300 . ?
C12 C13 1.385(5) . ?
C12 C14 1.391(5) . ?
C15 C14 1.379(5) . ?
C15 H15A 0.9300 . ?
C14 H14A 0.9300 . ?
C13 C16 1.384(5) . ?
C13 H13A 0.9300 . ?
C16 H16A 0.9300 . ?
C20 H20A 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_exptl_table_header_item
?
