#------------------------------------------------------------------------------
#$Date: 2021-02-03 23:03:19 +0200 (Wed, 03 Feb 2021) $
#$Revision: 261422 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518479.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_4518479
loop_
_publ_author_name
'Wang, Ying'
'Gong, Shuang-Shuang'
'Liu, Yue'
'Cheng, Lin'
'Li, Shuang-Shuang'
'Zhang, Ying'
'Cui, Yukun'
'Liang, Chenlu'
'Tang, Li'
'Ren, Peng'
'Fang, Yu'
'Day, Gregory S.'
_publ_section_title
;
 SC-SC Anion-Assisted Linker Exchange within a Three-Dimensional
 Cu(II)-Triazole Framework: A Luminescent Probe for S².
;
_journal_issue                   2
_journal_name_full               'ACS omega'
_journal_page_first              1266
_journal_page_last               1272
_journal_paper_doi               10.1021/acsomega.0c04676
_journal_volume                  6
_journal_year                    2021
_chemical_formula_sum            'C8 H10 Cu N5 O4'
_chemical_formula_weight         303.75
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3899(14)
_cell_length_b                   14.5663(15)
_cell_length_c                   6.6853(6)
_cell_measurement_reflns_used    1324
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5700
_cell_measurement_theta_min      3.3350
_cell_volume                     1109.1(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0765
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3055
_diffrn_reflns_point_group_measured_fraction_full 0.899
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.270
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.420
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1753
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0436
_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)+(0.0428P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0987
_reflns_Friedel_coverage         0.646
_reflns_Friedel_fraction_full    0.778
_reflns_Friedel_fraction_max     0.778
_reflns_number_gt                1298
_reflns_number_total             1753
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c04676_si_001.cif
_cod_data_source_block           A190404A_twin1_hklf4
_cod_original_cell_volume        1109.2(2)
_cod_database_code               4518479
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, 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
Cu1 Cu 1.01837(7) 0.49564(6) 0.5900(3) 0.0195(3) Uani 1 1 d . . . . .
N1 N 0.9383(6) 0.3910(4) 0.9389(10) 0.0195(17) Uani 1 1 d . . . . .
N2 N 0.7051(7) 0.0495(5) 0.7307(11) 0.0296(19) Uani 1 1 d . . . . .
N3 N 0.8773(6) 0.2572(5) 0.8433(13) 0.0198(16) Uani 1 1 d . . . . .
N4 N 0.8617(8) 0.7759(6) 0.7410(14) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.9480(7) 0.3867(4) 0.7319(11) 0.0208(17) Uani 1 1 d . . . . .
C1 C 0.8320(9) 0.0192(6) 1.0099(16) 0.032(3) Uani 1 1 d . . . . .
C2 C 0.8322(7) 0.1634(5) 0.8536(14) 0.019(2) Uani 1 1 d . . . . .
C3 C 0.9105(8) 0.3058(5) 0.6769(13) 0.020(2) Uani 1 1 d . . . . .
H3 H 0.9069 0.2845 0.5458 0.024 Uiso 1 1 calc R U . . .
C4 C 0.8972(7) 0.3131(6) 0.9966(15) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.8831 0.2978 1.1295 0.031 Uiso 1 1 calc R U . . .
C5 C 0.8748(8) 0.1064(6) 0.9995(15) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.9315 0.1267 1.0893 0.032 Uiso 1 1 calc R U . . .
C6 C 0.8740(13) -0.0477(7) 1.172(2) 0.062(4) Uani 1 1 d . . . . .
H6A H 0.9575 -0.0424 1.1874 0.093 Uiso 1 1 calc R U . . .
H6B H 0.8545 -0.1094 1.1337 0.093 Uiso 1 1 calc R U . . .
H6C H 0.8363 -0.0332 1.2965 0.093 Uiso 1 1 calc R U . . .
C7 C 0.7478(8) -0.0074(6) 0.8717(13) 0.026(2) Uani 1 1 d . . . . .
H7 H 0.7195 -0.0672 0.8767 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7480(8) 0.1349(6) 0.7214(13) 0.027(2) Uani 1 1 d . . . . .
H8 H 0.7203 0.1753 0.6245 0.032 Uiso 1 1 calc R U . . .
O1 O 1.0130(6) 0.4366(3) 0.3342(12) 0.0215(13) Uani 1 1 d . . . . .
H1A H 0.9540 0.3887 0.3432 0.026 Uiso 1 1 calc R U . . .
H1B H 1.0879 0.4060 0.3161 0.026 Uiso 1 1 calc R U . . .
O2 O 0.7697(7) 0.7528(7) 0.8272(18) 0.078(3) Uani 1 1 d . . . . .
O3 O 0.9524(7) 0.7690(8) 0.8381(15) 0.083(3) Uani 1 1 d . . . . .
O4 O 0.8585(7) 0.8066(7) 0.5692(14) 0.081(3) 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'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 O1 166.80(12) . 2_765 ?
O1 Cu1 N1 85.9(3) . 2_764 ?
O1 Cu1 N1 92.9(3) 2_765 2_764 ?
O1 Cu1 N5 93.1(3) . . ?
O1 Cu1 N5 86.0(3) 2_765 . ?
N1 Cu1 N5 170.8(3) 2_764 . ?
O1 Cu1 N2 104.7(3) . 4 ?
O1 Cu1 N2 88.4(3) 2_765 4 ?
N1 Cu1 N2 101.8(3) 2_764 4 ?
N5 Cu1 N2 87.3(3) . 4 ?
C4 N1 N5 106.8(7) . . ?
C4 N1 Cu1 131.8(6) . 2_765 ?
N5 N1 Cu1 121.4(5) . 2_765 ?
C8 N2 C7 118.2(8) . . ?
C8 N2 Cu1 123.8(6) . 4_455 ?
C7 N2 Cu1 115.0(5) . 4_455 ?
C4 N3 C3 105.2(6) . . ?
C4 N3 C2 126.6(9) . . ?
C3 N3 C2 128.1(8) . . ?
O3 N4 O4 123.3(10) . . ?
O3 N4 O2 116.3(11) . . ?
O4 N4 O2 120.3(10) . . ?
C3 N5 N1 107.1(7) . . ?
C3 N5 Cu1 135.0(6) . . ?
N1 N5 Cu1 117.8(5) . . ?
C5 C1 C7 118.3(9) . . ?
C5 C1 C6 121.1(9) . . ?
C7 C1 C6 120.6(8) . . ?
C8 C2 C5 121.6(8) . . ?
C8 C2 N3 120.0(8) . . ?
C5 C2 N3 118.5(8) . . ?
N5 C3 N3 109.1(7) . . ?
N5 C3 H3 125.5 . . ?
N3 C3 H3 125.5 . . ?
N1 C4 N3 111.8(8) . . ?
N1 C4 H4 124.1 . . ?
N3 C4 H4 124.1 . . ?
C1 C5 C2 118.4(9) . . ?
C1 C5 H5 120.8 . . ?
C2 C5 H5 120.8 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C1 123.0(8) . . ?
N2 C7 H7 118.5 . . ?
C1 C7 H7 118.5 . . ?
N2 C8 C2 120.5(8) . . ?
N2 C8 H8 119.7 . . ?
C2 C8 H8 119.7 . . ?
Cu1 O1 Cu1 121.9(3) . 2_764 ?
Cu1 O1 H1A 106.9 . . ?
Cu1 O1 H1A 106.9 2_764 . ?
Cu1 O1 H1B 106.9 . . ?
Cu1 O1 H1B 106.9 2_764 . ?
H1A O1 H1B 106.7 . . ?
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
Cu1 O1 1.915(8) . ?
Cu1 O1 1.941(8) 2_765 ?
Cu1 N1 1.998(7) 2_764 ?
Cu1 N5 2.015(7) . ?
Cu1 N2 2.417(8) 4 ?
N1 C4 1.286(10) . ?
N1 N5 1.389(9) . ?
N1 Cu1 1.998(7) 2_765 ?
N2 C8 1.338(10) . ?
N2 C7 1.346(11) . ?
N2 Cu1 2.417(8) 4_455 ?
N3 C4 1.328(11) . ?
N3 C3 1.372(12) . ?
N3 C2 1.461(10) . ?
N4 O3 1.224(12) . ?
N4 O4 1.233(11) . ?
N4 O2 1.243(12) . ?
N5 C3 1.307(10) . ?
C1 C5 1.362(12) . ?
C1 C7 1.387(13) . ?
C1 C6 1.534(13) . ?
C2 C8 1.369(12) . ?
C2 C5 1.370(12) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
O1 Cu1 1.941(8) 2_764 ?
O1 H1A 0.9700 . ?
O1 H1B 0.9700 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C4 N1 N5 C3 0.6(10) . . . . ?
Cu1 N1 N5 C3 -178.2(5) 2_765 . . . ?
C4 N1 N5 Cu1 -176.8(6) . . . . ?
Cu1 N1 N5 Cu1 4.4(9) 2_765 . . . ?
C4 N3 C2 C8 136.6(10) . . . . ?
C3 N3 C2 C8 -44.9(13) . . . . ?
C4 N3 C2 C5 -42.3(12) . . . . ?
C3 N3 C2 C5 136.2(9) . . . . ?
N1 N5 C3 N3 -0.3(9) . . . . ?
Cu1 N5 C3 N3 176.4(6) . . . . ?
C4 N3 C3 N5 -0.1(9) . . . . ?
C2 N3 C3 N5 -178.8(7) . . . . ?
N5 N1 C4 N3 -0.7(10) . . . . ?
Cu1 N1 C4 N3 178.0(6) 2_765 . . . ?
C3 N3 C4 N1 0.5(10) . . . . ?
C2 N3 C4 N1 179.2(8) . . . . ?
C7 C1 C5 C2 0.2(15) . . . . ?
C6 C1 C5 C2 -178.8(10) . . . . ?
C8 C2 C5 C1 0.6(14) . . . . ?
N3 C2 C5 C1 179.5(9) . . . . ?
C8 N2 C7 C1 1.4(14) . . . . ?
Cu1 N2 C7 C1 -159.9(8) 4_455 . . . ?
C5 C1 C7 N2 -1.2(15) . . . . ?
C6 C1 C7 N2 177.8(10) . . . . ?
C7 N2 C8 C2 -0.6(13) . . . . ?
Cu1 N2 C8 C2 159.0(7) 4_455 . . . ?
C5 C2 C8 N2 -0.4(14) . . . . ?
N3 C2 C8 N2 -179.3(8) . . . . ?
