Poly[μ-aqua-bis(μ~5~-2,4-dichlorobenzoato)dipotassium]
Smith, Graham; Acta Crystallographica Section E 70 (2014) m23–; doi:10.1107/S1600536813033503

data_2239130
_publ_section_title
;
 Poly[\m-aqua-bis(\m~5~-2,4-dichlorobenzoato)dipotassium]
;
_journal_coeditor_code           WM2791
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m23
_journal_paper_doi               10.1107/S1600536813033503
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[K (C7 H3 Cl2 O2) 0.5(H2 O)]'
_chemical_formula_moiety         'C7 H4 Cl2 K O2.5'
_chemical_formula_sum            'C7 H4 Cl2 K O2.5'
_chemical_formula_weight         238.10
_chemical_name_common            'potassium 2,4-dichlorobenzoate hemihydrate'
_chemical_name_systematic
;
Poly[\m-aqua-bis(\m~5~-2,4-dichlorobenzoato)dipotassium]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.427(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.520(2)
_cell_length_b                   4.3407(3)
_cell_length_c                   12.7849(9)
_cell_measurement_reflns_used    2539
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.54
_cell_measurement_theta_min      3.56
_cell_volume                     1744.0(2)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 2012)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford diffraction Gemini-S CCD-detector'
_diffrn_measurement_method       \w-scans
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9909
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.36
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>CrysAlis PRO</i>; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1714
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0375P)^2^+0.3668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                1534
_reflns_number_total             1714
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;

2017-07-23
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C14 H8 Cl4 K2 O5'
_cod_original_formula_weight         476.20
_cod_original_formula_moiety         'C14 H8 Cl4 K2 O5'
_cod_original_formula_iupac          '[K2 (C7 H3 Cl2 O2)2 (H2 O)]'
_cod_original_formula_units_Z            4
_cod_data_source_file            wm2791sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2239130
_cod_database_fobs_code          2239130