Poly[hemi-μ-aqua-[μ-2-(2-bromobenzenesulfonamido)benzoato]sodium(I)]
Khan, Islam Ullah; Arshad, Muhammad Nadeem; Akkurt, Mehmet; Mustafa, Ghulam; Shafiq, Muhammad; Acta Crystallographica Section E 65 (2009) m982–; doi:10.1107/S1600536809028505

data_2222686
_publ_section_title
;
 Poly[hemi-\m-aqua-[\m-2-(2-bromobenzenesulfonamido)benzoato]sodium(I)]
;
_journal_coeditor_code           FJ2240
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m982
_journal_paper_doi               10.1107/S1600536809028505
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Na (C13 H9 Br1 N1 O4 S1) (H2 O1)0.5]'
_chemical_formula_moiety         'Na +, C13 H9 Br1 N1 O4 S1 +, 0.5(H2 O1)'
_chemical_formula_sum            'C13 H10 Br N Na O4.5 S'
_chemical_formula_weight         387.18
_chemical_name_systematic
;
Poly[hemi-\m-aqua-[\m-2-(2-bromobenzenesulfonamido)benzoato]sodium(I)]
;
_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
_cell_angle_alpha                97.717(2)
_cell_angle_beta                 101.837(2)
_cell_angle_gamma                101.467(2)
_cell_formula_units_Z            4
_cell_length_a                   9.1683(6)
_cell_length_b                   9.2722(5)
_cell_length_c                   18.4183(12)
_cell_measurement_reflns_used    6020
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.25
_cell_measurement_theta_min      2.30
_cell_volume                     1476.64(16)
_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, 1997)'
_computing_publication_material
'WinGX (Farrugia, 1999) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28784
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        27.25
_diffrn_reflns_theta_max         27.25
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    2.972
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'rod like'
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.782
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         6503
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0517P)^2^+1.0386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1247
_reflns_number_gt                3926
_reflns_number_total             6503
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2240.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-05-16
Formula fixed to be consistent with Z
                 miguel
;
_cod_original_formula_sum            'C26 H20 Br2 N2 Na2 O9 S2'
_cod_database_code               2222686
_cod_database_fobs_code          2222686