A new one-dimensional Cu^II^ complex with a three-dimensional supramolecular architecture incorporating benzene-1,3-dicarboxylate and 1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole
Li, Jian-Hua; Zhu, Meng-Di; Huang, Qiu-Ying; Acta Crystallographica Section C 73 (2017) 91–96; doi:10.1107/S2053229617000997

data_2020713
_publ_section_title
;
 A new one-dimensional Cu^II^ complex with a three-dimensional
 supramolecular architecture incorporating benzene-1,3-dicarboxylate and
 1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-imidazole
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              91
_journal_page_last               96
_journal_paper_doi               10.1107/S2053229617000997
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cu (C8 H4 O4) (C10 H9 N5)2 (H2 O)], 2H2 O'
_chemical_formula_moiety         'C28 H24 Cu N10 O5, 2(H2 O)'
_chemical_formula_sum            'C28 H28 Cu N10 O7'
_chemical_formula_weight         680.14
_chemical_name_systematic
<i>catena</i>-Poly[[bis{1-[(1<i>H</i>-benzotriazol-1-yl)methyl]-1<i>H</i>-1,3-imidazole-\k<i>N</i>^3^}copper(II)]-\m-benzene-1,3-dicarboxylato-\k^3^<i>O</i>^1^,<i>O</i>^1'^:<i>O</i>^3^]
_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
_cell_angle_alpha                63.45(3)
_cell_angle_beta                 77.06(3)
_cell_angle_gamma                73.02(3)
_cell_formula_units_Z            2
_cell_length_a                   10.174(2)
_cell_length_b                   12.538(3)
_cell_length_c                   13.665(3)
_cell_measurement_reflns_used    4516
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.8684
_cell_measurement_theta_min      1.9286
_cell_volume                     1482.4(7)
_computing_cell_refinement
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_collection
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_data_reduction
;
CrystalClear (Rigaku/MSC, 2004)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13759
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.105
_exptl_absorpt_coefficient_mu    0.802
_exptl_absorpt_correction_T_max  0.9099
_exptl_absorpt_correction_T_min  0.8691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrystalClear; Rigaku/MSC, 2004)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.383
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5802
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0598
_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/[\s^2^(Fo^2^)+(0.0708P)^2^+0.7087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                4596
_reflns_number_total             5802
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sk3646sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2020713.cif.'
_cod_original_cell_volume        1482.5(7)
_cod_database_code               2020713
_cod_database_fobs_code          2020713
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.910
_shelx_hkl_checksum              58418
_shelx_res_checksum              41947