Crystal structure of poly[[aqua-(μ-2,3-di-hydro-thieno[3,4-<i>b</i>][1,4]dioxine-5,7-di-carboxyl-ato-κ<sup>2</sup><i>O</i><sup>5</sup>:<i>O</i><sup>7</sup>)[μ-di(pyridin-4-yl)sulfane-κ<sup>2</sup><i>N</i>:<i>N</i>']zinc] 0.26-hydrate].
Wu, Wen-Liang; Hu, Bing; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 375–377; doi:10.1107/S2056989017002031

data_2311355
_publ_section_title
;
 Crystal structure of
 poly[[aqua-(\m-2,3-di-hydro-thieno[3,4-<i>b</i>][1,4]dioxine-5,7-di-carboxyl-ato-\k<sup>2</sup><i>O</i><sup>5</sup>:<i>O</i><sup>7</sup>)[\m-di(pyridin-4-yl)sulfane-\k<sup>2</sup><i>N</i>:<i>N</i>']zinc]
 0.26-hydrate].
;
_journal_coeditor_code           WM5363
_journal_issue                   'Pt 3'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              375
_journal_page_last               377
_journal_paper_doi               10.1107/S2056989017002031
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac
'[Zn (C8 H4 O6 S) (C10 H8 N2 S) (H2 O)], 0.26H2 O'
_chemical_formula_moiety         'C18 H14 N2 O7 S2 Zn, 0.262(H2 O)'
_chemical_formula_sum            'C18 H14.524 N2 O7.262 S2 Zn'
_chemical_formula_weight         504.57
_chemical_name_systematic
'Poly[[aqua(\m-2,3-dihydrothieno[3,4-<i>b</i>][1,4]dioxine-5,7-dicarboxylato-\k^2^<i>O</i>^5^:<i>O</i>^7^)[\m-di(pyridin-4-yl)sulfane-\k^2^<i>N</i>:<i>N</i>']zinc] 0.26-hydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                87.515(4)
_cell_angle_beta                 68.625(5)
_cell_angle_gamma                73.988(5)
_cell_formula_units_Z            2
_cell_length_a                   10.0052(6)
_cell_length_b                   10.2173(5)
_cell_length_c                   10.6694(5)
_cell_measurement_reflns_used    6096
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.2430
_cell_measurement_theta_min      4.0960
_cell_volume                     974.27(10)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2004)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 8.0584
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_device_type
'Rigaku SuperNova, single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.943
_diffrn_reflns_theta_min         3.486
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku OD, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       block
_exptl_crystal_F_000             512.7
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3925
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0267P)^2^+0.8000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                3549
_reflns_number_total             3925
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5363sup1.cif
_cod_data_source_block           I
_cod_database_code               2311355
_shelx_estimated_absorpt_t_min   0.642
_shelx_estimated_absorpt_t_max   0.751
_shelx_hkl_checksum              13800
_shelx_res_checksum              23349
_shelxl_version_number           20.13