#------------------------------------------------------------------------------
#$Date: 2025-08-04 09:03:09 +0200 (Mon 04 de Aug de 2025) $
#$Revision: 301442 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/57/7055711.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_7055711
loop_
_publ_author_name
'Shang, Di'
'Ni, Jue chen'
'Gao, Xin Yu'
'Li, Cheng Ren'
'Lin, Xiao Meng'
'Wang, Zhi Nan'
'Du, Ning'
'Li, Shuang'
'Xing, Yong Heng'
_publ_section_title
;
 The various structures of complexes fabricated with transition metal and
 triazole ligands and inhibiting effect on luminescent xanthine
;
_journal_issue                   9
_journal_name_full               'New J. Chem.'
_journal_page_first              8100
_journal_page_last               8109
_journal_paper_doi               10.1039/C6NJ01503D
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C22 H20 Cu3 N6 O12'
_chemical_formula_weight         751.06
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-07 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                97.275(9)
_cell_angle_beta                 101.140(9)
_cell_angle_gamma                110.523(9)
_cell_formula_units_Z            1
_cell_length_a                   6.539(4)
_cell_length_b                   8.752(5)
_cell_length_c                   12.350(7)
_cell_measurement_reflns_used    1472
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      3.36
_cell_volume                     634.8(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0156
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3204
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         1.720
_exptl_absorpt_coefficient_mu    2.570
_exptl_absorpt_correction_T_max  0.6548
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             377
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0285
_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)+(0.0282P)²+0.4132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0643
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1848
_reflns_number_total             2212
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj01503d2.cif
_cod_data_source_block           complex5
_cod_original_cell_volume        634.7(7)
_cod_database_code               7055711
#BEGIN Tags that were not found in dictionaries:
_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   0.391
_shelx_estimated_absorpt_t_max   0.655
#END Tags that were not found in dictionaries
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
H1WC H 0.063(13) 0.729(10) 0.778(6) 0.15(4) Uiso 1 1 d . . .
H1WA H 0.188(10) 0.880(8) 0.788(5) 0.11(2) Uiso 1 1 d . . .
Cu1 Cu 0.0000 0.5000 1.0000 0.01904(14) Uani 1 2 d S . P
Cu2 Cu 0.51036(6) 0.69854(5) 1.01558(3) 0.01869(12) Uani 1 1 d . . .
C1 C 0.7594(5) 1.0207(4) 0.9869(2) 0.0190(7) Uani 1 1 d . . .
C2 C 0.3510(5) 0.6223(4) 0.2169(2) 0.0167(6) Uani 1 1 d . . .
C3 C 0.4089(5) 0.6505(4) 0.3444(2) 0.0163(6) Uani 1 1 d . . .
C4 C 0.6353(5) 0.7158(4) 0.4052(2) 0.0247(7) Uani 1 1 d . . .
H4 H 0.7481 0.7362 0.3668 0.030 Uiso 1 1 calc R U .
C5 C 0.6932(5) 0.7507(4) 0.5227(2) 0.0249(7) Uani 1 1 d . . .
H5 H 0.8436 0.7906 0.5633 0.030 Uiso 1 1 calc R U .
C6 C 0.5218(5) 0.7247(4) 0.5782(2) 0.0188(7) Uani 1 1 d . . .
C7 C 0.2963(5) 0.6591(4) 0.5195(2) 0.0229(7) Uani 1 1 d . . .
H7 H 0.1839 0.6418 0.5580 0.027 Uiso 1 1 calc R U .
C8 C 0.2402(5) 0.6195(4) 0.4019(3) 0.0219(7) Uani 1 1 d . . .
H8 H 0.0892 0.5722 0.3616 0.026 Uiso 1 1 calc R U .
C9 C 0.7103(5) 0.9272(4) 0.7668(2) 0.0186(6) Uani 1 1 d . . .
C10 C 0.6864(5) 0.9068(4) 0.8735(2) 0.0177(6) Uani 1 1 d . . .
C11 C 0.8481(6) 1.0722(4) 0.7266(3) 0.0315(8) Uani 1 1 d . . .
H11A H 0.8891 1.1726 0.7818 0.047 Uiso 1 1 calc R U .
H11B H 0.7620 1.0796 0.6565 0.047 Uiso 1 1 calc R U .
H11C H 0.9823 1.0582 0.7155 0.047 Uiso 1 1 calc R U .
N1 N 0.5511(4) 0.7450(3) 0.8661(2) 0.0186(6) Uani 1 1 d . . .
N2 N 0.4806(4) 0.6600(3) 0.7604(2) 0.0203(6) Uani 1 1 d . . .
N3 N 0.5796(4) 0.7720(3) 0.70049(19) 0.0180(6) Uani 1 1 d . . .
O1 O 0.2622(4) 0.4823(3) 0.9586(2) 0.0187(5) Uani 1 1 d . . .
H1 H 0.244(5) 0.473(4) 0.907(3) 0.005(10) Uiso 1 1 d . . .
O1W O 0.0949(6) 0.7865(5) 0.7384(2) 0.0491(8) Uani 1 1 d . . .
O2 O 0.7089(4) 0.9405(3) 1.06596(17) 0.0237(5) Uani 1 1 d . . .
O3 O 0.8488(4) 1.1739(3) 0.99931(18) 0.0310(6) Uani 1 1 d . . .
O4 O 0.1467(3) 0.5377(3) 0.16373(16) 0.0226(5) Uani 1 1 d . . .
O5 O 0.5108(4) 0.6919(3) 0.17309(16) 0.0227(5) 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'
Cu Cu 0.3201 1.2651 '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
O1 Cu1 O1 180.0 2_567 .
O1 Cu1 O4 91.48(10) 2_567 2_566
O1 Cu1 O4 88.52(10) . 2_566
O1 Cu1 O4 88.52(10) 2_567 1_556
O1 Cu1 O4 91.48(10) . 1_556
O4 Cu1 O4 180.0 2_566 1_556
O1 Cu2 O5 93.36(10) . 1_556
O1 Cu2 N1 96.60(10) . .
O5 Cu2 N1 170.00(10) 1_556 .
O1 Cu2 O2 166.78(9) . .
O5 Cu2 O2 88.38(9) 1_556 .
N1 Cu2 O2 81.75(9) . .
O3 C1 O2 125.7(3) . .
O3 C1 C10 121.7(3) . .
O2 C1 C10 112.5(3) . .
O4 C2 O5 125.8(3) . .
O4 C2 C3 117.5(2) . .
O5 C2 C3 116.6(3) . .
C8 C3 C4 119.7(3) . .
C8 C3 C2 120.8(3) . .
C4 C3 C2 119.4(3) . .
C5 C4 C3 120.5(3) . .
C6 C5 C4 118.7(3) . .
C7 C6 C5 121.6(3) . .
C7 C6 N3 118.8(3) . .
C5 C6 N3 119.5(3) . .
C6 C7 C8 119.1(3) . .
C3 C8 C7 120.3(3) . .
N3 C9 C10 103.1(3) . .
N3 C9 C11 125.1(3) . .
C10 C9 C11 131.7(3) . .
N1 C10 C9 108.4(3) . .
N1 C10 C1 116.4(2) . .
C9 C10 C1 135.0(3) . .
N2 N1 C10 111.0(2) . .
N2 N1 Cu2 136.8(2) . .
C10 N1 Cu2 112.19(18) . .
N1 N2 N3 104.7(2) . .
N2 N3 C9 112.7(2) . .
N2 N3 C6 119.6(2) . .
C9 N3 C6 127.3(2) . .
Cu1 O1 Cu2 107.74(11) . .
C1 O2 Cu2 116.42(19) . .
C2 O4 Cu1 128.93(19) . 1_554
C2 O5 Cu2 130.51(19) . 1_554
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.931(2) 2_567
Cu1 O1 1.931(2) .
Cu1 O4 1.994(2) 2_566
Cu1 O4 1.994(2) 1_556
Cu2 O1 1.944(2) .
Cu2 O5 1.953(2) 1_556
Cu2 N1 1.987(3) .
Cu2 O2 1.996(2) .
C1 O3 1.236(4) .
C1 O2 1.300(4) .
C1 C10 1.496(4) .
C2 O4 1.268(4) .
C2 O5 1.269(3) .
C2 C3 1.514(4) .
C3 C8 1.392(4) .
C3 C4 1.396(4) .
C4 C5 1.392(4) .
C5 C6 1.391(4) .
C6 C7 1.385(4) .
C6 N3 1.451(4) .
C7 C8 1.394(4) .
C9 N3 1.371(4) .
C9 C10 1.382(4) .
C9 C11 1.483(4) .
C10 N1 1.361(4) .
N1 N2 1.323(3) .
N2 N3 1.361(3) .
O4 Cu1 1.994(2) 1_554
O5 Cu2 1.953(2) 1_554
