Synthesis and crystal structure of <i>catena</i>-poly[[[aqua-{2-[(<i>E</i>)-(1-cyano-2-imino-2-meth-oxy-ethyl-idene)hydrazin-yl]benzene-sulfonato}-sodium]-di-μ-aqua] dihydrate].
Aliyeva, Vusala A.; Aliyeva, Fargana S.; Akkurt, Mehmet; Yıldırım, Sema Öztürk; Bhattarai, Ajaya; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 508–511; doi:10.1107/S2056989023003602

data_2022756
_publ_section_title
;
 Synthesis and crystal structure of
 <i>catena</i>-poly[[[aqua-{2-[(<i>E</i>)-(1-cyano-2-imino-2-meth-oxy-ethyl-idene)hydrazin-yl]benzene-sulfonato}-sodium]-di-&#x3bc;-aqua]
 dihydrate].
;
_journal_coeditor_code           WM5680
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              508
_journal_page_last               511
_journal_paper_doi               10.1107/S2056989023003602
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Na (C10 H9 N4 O4 S) (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C10 H15 N4 Na O7 S, 2(H2 O)'
_chemical_formula_sum            'C10 H19 N4 Na O9 S'
_chemical_formula_weight         394.34
_chemical_name_systematic
'<i>catena</i>-Poly[[[aqua{2-[(<i>E</i>)-(1-cyano-2-imino-2-methoxyethylidene)hydrazinyl]benzenesulfonato}sodium]-di-\m-aqua] dihydrate]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/1
_cell_angle_alpha                90
_cell_angle_beta                 106.6810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.3305(5)
_cell_length_b                   6.8212(3)
_cell_length_c                   20.9547(8)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.49
_cell_measurement_theta_min      3.15
_cell_volume                     1825.23(13)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2020)
;
_computing_structure_refinement
;
SHELXL2019 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_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  0.0206
_diffrn_reflns_av_unetI/netI     0.0115
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27710
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.528
_diffrn_reflns_theta_min         2.192
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.8377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0808
_reflns_number_gt                3389
_reflns_number_total             3748
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5680sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022756.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2022756
_cod_database_fobs_code          2022756
_shelx_estimated_absorpt_t_min   0.935
_shelx_estimated_absorpt_t_max   0.975
_shelx_hkl_checksum              27767
_shelx_res_checksum              7338