A one-dimensional Zn^II^ coordination polymer: poly[dichlorido(μ~2~-1,4-phenylenediacetato-κ^2^<i>O</i>:<i>O</i>')bis{μ~2~-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-κ^2^<i>N</i>^3^:<i>N</i>^3'^}dizinc(II)]
Xu, Xiao-Juan; Acta Crystallographica Section C 70 (2014) 1033–1035; doi:10.1107/S2053229614022177

data_2019696
_publ_section_title
;
 A one-dimensional Zn^II^ coordination polymer:
 poly[dichlorido(\m~2~-1,4-phenylenediacetato-\k^2^<i>O</i>:<i>O</i>')bis{\m~2~-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^}dizinc(II)]
;
_journal_coeditor_code           WQ3075
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1033
_journal_page_last               1035
_journal_paper_doi               10.1107/S2053229614022177
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn (C10 H8 O4)0.5 Cl (C12 H12 N6)]'
_chemical_formula_moiety         'C17 H16 Cl N6 O2 Zn'
_chemical_formula_sum            'C17 H16 Cl N6 O2 Zn'
_chemical_formula_weight         437.20
_chemical_name_systematic
Poly[dichlorido(\m~2~-1,4-phenylenediacetato-\k^2^<i>O</i>:<i>O</i>')bis{\m~2~-1,3-bis[(1<i>H</i>-1,2,4-triazol-1-yl)methyl]benzene-\k^2^<i>N</i>^3^:<i>N</i>^3'^}dizinc(II)]
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                99.926(3)
_cell_angle_beta                 106.081(3)
_cell_angle_gamma                91.596(3)
_cell_formula_units_Z            2
_cell_length_a                   8.929(2)
_cell_length_b                   8.982(2)
_cell_length_c                   11.777(3)
_cell_measurement_temperature    296(2)
_cell_volume                     891.1(4)
_computing_cell_refinement
;
SAINT (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6555
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             446
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.387
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                2100
_reflns_number_total             3317
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3075sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019696.cif.'
_cod_database_code               2019696
_cod_database_fobs_code          2019696