Crystal structure of a Zn complex with terephthalate and 1,6-bis(1,2,4-triazol-1-yl)hexane
Sukhikh, Taisiya S.; Semitut, Evgeny Yu.; Potapov, Andrei S.; Acta Crystallographica Section E 74 (2018) 6–9; doi:10.1107/S2056989017017224

data_2242348
_publ_section_title
;
 Crystal structure of a Zn complex with terephthalate and
 1,6-bis(1,2,4-triazol-1-yl)hexane
;
_journal_coeditor_code           EB2003
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              6
_journal_page_last               9
_journal_paper_doi               10.1107/S2056989017017224
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '[Zn (C8 H4 O4) (C10 H16 N6)], C3 H7 N O'
_chemical_formula_moiety         'C18 H20 N6 O4 Zn, C3 H7 N O'
_chemical_formula_sum            'C21 H27 N7 O5 Zn'
_chemical_formula_weight         522.86
_chemical_name_systematic
'Poly[[(\m~2~-benzene-1,4-dicarboxylato)[\m~2~-1,6-bis(1,2,4-triazol-1-yl)hexane]zinc] dimethylformamide monosolvate]'
_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   geom
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                101.438(2)
_cell_angle_beta                 101.015(2)
_cell_angle_gamma                109.073(2)
_cell_formula_units_Z            2
_cell_length_a                   9.7803(6)
_cell_length_b                   10.4481(5)
_cell_length_c                   13.3708(8)
_cell_measurement_reflns_used    2516
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.38
_cell_measurement_theta_min      2.29
_cell_volume                     1216.41(12)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12157
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         2.149
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0467
_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^)+(0.0620P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1180
_reflns_number_gt                2999
_reflns_number_total             4293
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            eb2003sup1.cif
_cod_data_source_block           I
_cod_database_code               2242348
_shelx_hkl_checksum              67729
_shelx_res_checksum              34141
_cod_database_fobs_code 2242348