Synthesis, crystal structure and topological analysis of a three-dimensional polymeric network based on zinc(II), potassium and 5-sulfobenzene-1,3-dicarboxylate (SIP)
Silva, Flávia H.; Franco, Chris H. J.; Corrêa, Charlane C.; Diniz, Renata; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618010264

data_2021191
_publ_section_title
;
 Synthesis, crystal structure and topological analysis of a
 three-dimensional polymeric network based on zinc(II), potassium and
 5-sulfobenzene-1,3-dicarboxylate (SIP)
;
_journal_coeditor_code           OV3111
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618010264
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'K [Zn (C8 H3 O7 S) (H2 O)4]'
_chemical_formula_moiety         'K +, C8 H11 O11 S Zn -'
_chemical_formula_sum            'C8 H11 K O11 S Zn'
_chemical_formula_weight         419.7
_chemical_name_systematic
;
<i>catena</i>-Poly[potassium
[tetraaqua(\m-5-sulfobenzene-1,3-dicarboxylato)zinc(II)]]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.7520(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.78910(10)
_cell_length_b                   16.7667(2)
_cell_length_c                   11.77930(10)
_cell_measurement_reflns_used    19501
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.034
_cell_measurement_theta_min      3.658
_cell_volume                     1340.73(3)
_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
;
Mercury (Macrae <i>et al.</i>, 2008) and ORTEP 3 For Windows (Farrugia,
2012)
;
_computing_publication_material
;
WinGX (Farrugia, 2012), publCIF (Westrip, 2010) and
<i>TOPOSPRO</i> (Blatov <i>et al.</i>, 2016)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 5.2923
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
;
Oxford Diffraction SuperNova Dual Source diffractometer with an
AtlasS2 detector
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            41833
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.7294
_diffrn_reflns_theta_min         3.2375
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.356
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.73518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.079
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.402
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.533
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.030
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3640
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.030
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0269
_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^)+(0.0313P)^2^+0.8858P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0664
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                3313
_reflns_number_total             3640
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3111sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2021191
_shelx_hkl_checksum              33834
_shelx_res_checksum              3966
_cod_database_fobs_code 2021191