Poly[di-μ-aqua-[μ~6~-<i>N</i>-(4-bromophenylsulfonyl)dithiocarbimato]dipotassium] and poly[di-μ-aqua-[μ~4~-<i>N</i>-(4-iodophenylsulfonyl)dithiocarbimato]dipotassium]
Janczak, Jan; Rubinger, Mayura M. M.; Alves, Leandro C.; Oliveira, Marcelo R. L.; Acta Crystallographica Section C 68 (2012) m312–m316; doi:10.1107/S0108270112040589

data_2018586
_publ_section_title
;
 Poly[di-\m-aqua-[\m~6~-<i>N</i>-(4-bromophenylsulfonyl)dithiocarbimato]dipotassium]
 and
 poly[di-\m-aqua-[\m~4~-<i>N</i>-(4-iodophenylsulfonyl)dithiocarbimato]dipotassium]
;
_journal_coeditor_code           BG3152
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m312
_journal_page_last               m316
_journal_paper_doi               10.1107/S0108270112040589
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[K2 (C7 H4 Br N O2 S3) (H2 O)2]'
_chemical_formula_moiety         'C7 H8 Br K2 N O4 S3'
_chemical_formula_sum            'C7 H8 Br K2 N O4 S3'
_chemical_formula_weight         424.43
_chemical_name_systematic
;
Poly[di-\m-aqua-[\m~6~-<i>N</i>-(4-
bromophenylsulfonyl)dithiocarbimato]dipotassium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.1869(12)
_cell_length_b                   7.2241(14)
_cell_length_c                   31.941(6)
_cell_measurement_reflns_used    856
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      2.89
_cell_volume                     1427.6(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Kuma KM-4 diffractometer with CCD detector'
_diffrn_measurement_method       \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  0.0801
_diffrn_reflns_av_sigmaI/netI    0.1283
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            16622
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.60
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_T_max  0.6752
_exptl_absorpt_correction_T_min  0.4112
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis RED ( Oxford Diffraction, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_meas      1.97
_exptl_crystal_density_method    flotation
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         3365
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0419P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                1881
_reflns_number_total             3365
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg3152.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2018586
_cod_database_fobs_code          2018586