#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:07:42 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265943 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/25/7242525.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_7242525
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 Mn N3 O6'
_chemical_formula_weight         464.33
_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                100.467(3)
_cell_angle_beta                 112.109(3)
_cell_angle_gamma                104.281(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5406(3)
_cell_length_b                   10.0775(3)
_cell_length_c                   11.9021(4)
_cell_measurement_reflns_used    14379
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      74.2300
_cell_measurement_theta_min      4.2090
_cell_volume                     978.23(7)
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'CCD plate'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20267
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.211
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       prism
_exptl_crystal_F_000             478
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0345
_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)+(0.0644P)²+0.2282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0971
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3342
_reflns_number_total             3460
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ce00245g2.cif
_cod_data_source_block           1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7242523--7242525.cif.'
_cod_original_cell_volume        978.22(6)
_cod_database_code               7242525
_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   0.19423
_shelx_estimated_absorpt_t_max   1.00000
_oxdiff_exptl_absorpt_empirical_full_min 0.527
_oxdiff_exptl_absorpt_empirical_full_max 3.066
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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
Mn1 Mn 1.22118(3) 0.95817(3) 1.03287(2) 0.00903(12) Uani 1 1 d . . . . .
O1 O 1.01213(15) 0.77482(14) 0.97077(13) 0.0158(3) Uani 1 1 d . . . . .
O2 O 0.83818(15) 0.87674(14) 0.87391(12) 0.0136(3) Uani 1 1 d . . . . .
O3 O -0.50896(15) 0.07143(14) 0.15424(12) 0.0130(3) Uani 1 1 d . . . . .
O4 O -0.64547(15) -0.07988(15) 0.21976(13) 0.0154(3) Uani 1 1 d . . . . .
O5 O 1.28784(17) 0.81721(16) 0.91905(14) 0.0144(3) Uani 1 1 d . . . . .
H5W2 H 1.228(3) 0.749(3) 0.870(3) 0.024(8) Uiso 1 1 d . . . . .
H5W1 H 1.361(4) 0.855(3) 0.892(3) 0.037(8) Uiso 1 1 d . . . . .
O6 O 0.0816(2) 0.5811(2) 0.72468(19) 0.0429(5) Uani 1 1 d . . . . .
C1 C 0.8709(2) 0.7724(2) 0.91011(18) 0.0116(4) Uani 1 1 d . . . . .
C2 C 0.7335(2) 0.6387(2) 0.88050(18) 0.0114(4) Uani 1 1 d . . . . .
C3 C 0.7616(2) 0.5288(2) 0.93152(19) 0.0135(4) Uani 1 1 d . . . . .
C4 C 0.5744(2) 0.6271(2) 0.80691(18) 0.0124(4) Uani 1 1 d . . . . .
C5 C 0.6345(2) 0.4098(2) 0.91159(18) 0.0133(4) Uani 1 1 d . . . . .
C6 C 0.4468(2) 0.5091(2) 0.78714(18) 0.0122(4) Uani 1 1 d . . . . .
C7 C 0.4750(2) 0.3992(2) 0.83924(17) 0.0097(4) Uani 1 1 d . . . . .
C8 C 0.3360(2) 0.2749(2) 0.81858(18) 0.0106(4) Uani 1 1 d . . . . .
C9 C 0.3463(2) 0.1932(2) 0.90283(18) 0.0107(4) Uani 1 1 d . . . . .
C10 C 0.0790(2) 0.0591(2) 0.78478(18) 0.0117(4) Uani 1 1 d . . . . .
C11 C 0.0682(2) 0.1367(2) 0.69783(18) 0.0110(4) Uani 1 1 d . . . . .
C12 C -0.0840(2) 0.1029(2) 0.58073(18) 0.0112(4) Uani 1 1 d . . . . .
C13 C -0.0861(2) 0.1837(2) 0.49701(19) 0.0169(4) Uani 1 1 d . . . . .
C14 C -0.2250(2) -0.0078(2) 0.5519(2) 0.0196(4) Uani 1 1 d . . . . .
C15 C -0.3629(2) -0.0368(2) 0.4409(2) 0.0197(4) Uani 1 1 d . . . . .
C16 C -0.2240(2) 0.1541(2) 0.38642(19) 0.0164(4) Uani 1 1 d . . . . .
C17 C -0.3648(2) 0.0419(2) 0.35624(18) 0.0118(4) Uani 1 1 d . . . . .
C18 C -0.5155(2) 0.0079(2) 0.23676(18) 0.0117(4) Uani 1 1 d . . . . .
C19 C -0.2218(4) 0.5879(4) 0.5841(3) 0.0533(8) Uani 1 1 d . . . . .
H19A H -0.3362 0.5639 0.5381 0.080 Uiso 1 1 calc R U . . .
H19B H -0.1773 0.6780 0.6500 0.080 Uiso 1 1 calc R U . . .
H19C H -0.1736 0.5954 0.5267 0.080 Uiso 1 1 calc R U . . .
C20 C -0.0394(3) 0.4851(3) 0.7089(3) 0.0332(6) Uani 1 1 d . . . . .
C22 C -0.3259(3) 0.3517(3) 0.6173(3) 0.0363(6) Uani 1 1 d . . . . .
N1 N 0.19617(18) 0.24586(17) 0.71630(15) 0.0112(3) Uani 1 1 d . . . . .
N2 N 0.21766(18) 0.08723(17) 0.88737(14) 0.0113(3) Uani 1 1 d . . . . .
N3 N -0.1884(2) 0.4751(2) 0.64131(19) 0.0293(5) Uani 1 1 d . . . . .
H3 H 0.870(3) 0.533(3) 0.980(2) 0.019(6) Uiso 1 1 d . . . . .
H6 H 0.336(3) 0.504(2) 0.741(2) 0.014(5) Uiso 1 1 d . . . . .
H9 H 0.436(3) 0.213(2) 0.974(2) 0.014(5) Uiso 1 1 d . . . . .
H13 H 0.010(3) 0.261(3) 0.521(2) 0.024(6) Uiso 1 1 d . . . . .
H4 H 0.558(3) 0.705(3) 0.776(2) 0.018(6) Uiso 1 1 d . . . . .
H5 H 0.660(3) 0.334(3) 0.946(2) 0.016(6) Uiso 1 1 d . . . . .
H10 H -0.014(3) -0.015(3) 0.775(2) 0.018(6) Uiso 1 1 d . . . . .
H22C H -0.399(3) 0.385(3) 0.644(3) 0.036(7) Uiso 1 1 d . . . . .
H20 H -0.030(4) 0.406(3) 0.746(3) 0.041(8) Uiso 1 1 d . . . . .
H15 H -0.458(4) -0.110(3) 0.420(3) 0.043(8) Uiso 1 1 d . . . . .
H16 H -0.218(3) 0.214(3) 0.333(2) 0.025(6) Uiso 1 1 d . . . . .
H14 H -0.231(3) -0.065(3) 0.614(2) 0.025(7) Uiso 1 1 d . . . . .
H22B H -0.380(3) 0.306(3) 0.533(3) 0.030(7) Uiso 1 1 d . . . . .
H22A H -0.276(4) 0.291(3) 0.673(3) 0.040(8) 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'
Mn Mn -0.5299 2.8052 '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
O1 Mn1 O2 101.83(5) . 2_777 ?
O1 Mn1 O5 84.20(6) . . ?
O2 Mn1 O5 169.66(5) 2_777 . ?
O1 Mn1 O4 94.32(5) . 1_766 ?
O2 Mn1 O4 91.40(5) 2_777 1_766 ?
O5 Mn1 O4 96.55(5) . 1_766 ?
O1 Mn1 O3 148.93(5) . 1_766 ?
O2 Mn1 O3 93.38(5) 2_777 1_766 ?
O5 Mn1 O3 85.29(5) . 1_766 ?
O4 Mn1 O3 58.02(5) 1_766 1_766 ?
O1 Mn1 N2 115.56(5) . 1_665 ?
O2 Mn1 N2 85.85(5) 2_777 1_665 ?
O5 Mn1 N2 83.96(5) . 1_665 ?
O4 Mn1 N2 149.94(5) 1_766 1_665 ?
O3 Mn1 N2 92.22(5) 1_766 1_665 ?
O1 Mn1 C18 122.00(6) . 1_766 ?
O2 Mn1 C18 92.31(5) 2_777 1_766 ?
O5 Mn1 C18 91.52(6) . 1_766 ?
O4 Mn1 C18 28.67(5) 1_766 1_766 ?
O3 Mn1 C18 29.35(5) 1_766 1_766 ?
N2 Mn1 C18 121.43(6) 1_665 1_766 ?
C1 O1 Mn1 123.54(12) . . ?
C1 O2 Mn1 128.13(12) . 2_777 ?
C18 O3 Mn1 89.97(11) . 1_344 ?
C18 O4 Mn1 91.02(11) . 1_344 ?
Mn1 O5 H5W2 121(2) . . ?
Mn1 O5 H5W1 119.8(18) . . ?
H5W2 O5 H5W1 109(3) . . ?
O1 C1 O2 123.71(17) . . ?
O1 C1 C2 117.83(16) . . ?
O2 C1 C2 118.45(16) . . ?
C3 C2 C4 119.01(17) . . ?
C3 C2 C1 120.75(16) . . ?
C4 C2 C1 120.14(17) . . ?
C5 C3 C2 120.93(17) . . ?
C5 C3 H3 118.6(14) . . ?
C2 C3 H3 120.5(14) . . ?
C6 C4 C2 120.43(17) . . ?
C6 C4 H4 121.8(14) . . ?
C2 C4 H4 117.7(14) . . ?
C3 C5 C7 120.01(17) . . ?
C3 C5 H5 117.9(14) . . ?
C7 C5 H5 122.0(14) . . ?
C4 C6 C7 120.57(17) . . ?
C4 C6 H6 120.2(13) . . ?
C7 C6 H6 119.2(13) . . ?
C6 C7 C5 119.03(17) . . ?
C6 C7 C8 119.57(16) . . ?
C5 C7 C8 121.40(16) . . ?
N1 C8 C9 120.51(17) . . ?
N1 C8 C7 117.00(16) . . ?
C9 C8 C7 122.46(17) . . ?
N2 C9 C8 121.83(17) . . ?
N2 C9 H9 115.4(15) . . ?
C8 C9 H9 122.6(15) . . ?
N2 C10 C11 121.77(17) . . ?
N2 C10 H10 117.0(14) . . ?
C11 C10 H10 121.3(14) . . ?
N1 C11 C10 120.85(17) . . ?
N1 C11 C12 116.90(16) . . ?
C10 C11 C12 122.24(16) . . ?
C13 C12 C14 118.69(17) . . ?
C13 C12 C11 119.31(17) . . ?
C14 C12 C11 122.00(17) . . ?
C16 C13 C12 121.05(18) . . ?
C16 C13 H13 122.2(15) . . ?
C12 C13 H13 116.7(15) . . ?
C15 C14 C12 119.95(18) . . ?
C15 C14 H14 119.0(14) . . ?
C12 C14 H14 121.0(14) . . ?
C14 C15 C17 121.54(19) . . ?
C14 C15 H15 121.2(18) . . ?
C17 C15 H15 117.3(18) . . ?
C13 C16 C17 120.42(18) . . ?
C13 C16 H16 117.2(16) . . ?
C17 C16 H16 122.4(16) . . ?
C15 C17 C16 118.33(18) . . ?
C15 C17 C18 120.38(17) . . ?
C16 C17 C18 121.28(16) . . ?
O4 C18 O3 120.97(16) . . ?
O4 C18 C17 120.12(16) . . ?
O3 C18 C17 118.90(16) . . ?
O4 C18 Mn1 60.31(9) . 1_344 ?
O3 C18 Mn1 60.68(9) . 1_344 ?
C17 C18 Mn1 177.70(13) . 1_344 ?
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 . . ?
O6 C20 N3 125.0(3) . . ?
O6 C20 H20 121.1(18) . . ?
N3 C20 H20 113.9(18) . . ?
N3 C22 H22C 109.7(17) . . ?
N3 C22 H22B 108.9(18) . . ?
H22C C22 H22B 108(2) . . ?
N3 C22 H22A 105.0(17) . . ?
H22C C22 H22A 111(2) . . ?
H22B C22 H22A 115(2) . . ?
C11 N1 C8 117.96(16) . . ?
C9 N2 C10 117.01(16) . . ?
C9 N2 Mn1 123.67(12) . 1_445 ?
C10 N2 Mn1 119.27(12) . 1_445 ?
C20 N3 C22 122.0(2) . . ?
C20 N3 C19 120.3(2) . . ?
C22 N3 C19 117.7(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
Mn1 O1 2.1247(13) . ?
Mn1 O2 2.1417(14) 2_777 ?
Mn1 O5 2.1570(15) . ?
Mn1 O4 2.2658(13) 1_766 ?
Mn1 O3 2.2737(13) 1_766 ?
Mn1 N2 2.3426(15) 1_665 ?
Mn1 C18 2.6079(18) 1_766 ?
O1 C1 1.258(2) . ?
O2 C1 1.270(2) . ?
O2 Mn1 2.1417(14) 2_777 ?
O3 C18 1.278(2) . ?
O3 Mn1 2.2737(13) 1_344 ?
O4 C18 1.251(2) . ?
O4 Mn1 2.2658(13) 1_344 ?
O5 H5W2 0.74(3) . ?
O5 H5W1 0.90(3) . ?
O6 C20 1.234(3) . ?
C1 C2 1.506(2) . ?
C2 C3 1.391(3) . ?
C2 C4 1.400(3) . ?
C3 C5 1.388(3) . ?
C3 H3 0.96(2) . ?
C4 C6 1.386(3) . ?
C4 H4 0.95(2) . ?
C5 C7 1.404(3) . ?
C5 H5 0.97(2) . ?
C6 C7 1.398(3) . ?
C6 H6 0.97(2) . ?
C7 C8 1.487(2) . ?
C8 N1 1.343(2) . ?
C8 C9 1.400(3) . ?
C9 N2 1.339(2) . ?
C9 H9 0.89(2) . ?
C10 N2 1.339(2) . ?
C10 C11 1.395(3) . ?
C10 H10 0.96(2) . ?
C11 N1 1.340(2) . ?
C11 C12 1.493(3) . ?
C12 C13 1.395(3) . ?
C12 C14 1.395(3) . ?
C13 C16 1.383(3) . ?
C13 H13 0.95(3) . ?
C14 C15 1.387(3) . ?
C14 H14 1.03(3) . ?
C15 C17 1.389(3) . ?
C15 H15 0.93(3) . ?
C16 C17 1.397(3) . ?
C16 H16 0.95(3) . ?
C17 C18 1.499(2) . ?
C18 Mn1 2.6079(18) 1_344 ?
C19 N3 1.467(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N3 1.311(3) . ?
C20 H20 0.99(3) . ?
C22 N3 1.460(3) . ?
C22 H22C 0.97(3) . ?
C22 H22B 0.90(3) . ?
C22 H22A 1.04(3) . ?
N2 Mn1 2.3425(15) 1_445 ?
