Crystal structures of the potassium and rubidium salts of (3,5-dichlorophenoxy)acetic acid: two isotypic coordination polymers
Smith, Graham; Acta Crystallographica Section E 71 (2015) 1177–1180; doi:10.1107/S2056989015016722

data_2241153
_publ_section_title
;
 Crystal structures of the potassium and rubidium salts of
 (3,5-dichlorophenoxy)acetic acid: two isotypic coordination polymers
;
_journal_coeditor_code           WM5206
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1177
_journal_page_last               1180
_journal_paper_doi               10.1107/S2056989015016722
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[K (C8 H5 Cl2 O3) 0.5(H2 O)]'
_chemical_formula_moiety         'C8 H5 Cl2 O3, K, 0.5(H2 O)'
_chemical_formula_sum            'C8 H6 Cl2 K O3.5'
_chemical_formula_weight         268.13
_chemical_name_common
'potassium (3,5-dichlorophenoxy)acetate hemihydrate'
_chemical_name_systematic
;
Poly[\m-aqua-bis[\m~3~-2-(3,5-dichlorophenoxy)acetato]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                 99.363(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.274(2)
_cell_length_b                   4.3327(3)
_cell_length_c                   12.4234(10)
_cell_measurement_reflns_used    2400
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      4.20
_cell_volume                     2085.8(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_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
;
SIR92 (Altomare <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      200.0(10)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Oxford Diffraction Gemini-S CCD-detector diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -48
_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            6745
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.003
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'flat prism'
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2061
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0337P)^2^+0.706P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                1824
_reflns_number_total             2061
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5206sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2017-05-03
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H12 Cl4 K2 O7'
_cod_original_formula_weight         536.26
_cod_original_formula_moiety         'C16 H12 Cl4 K2 O7'
_cod_original_formula_units_Z            4
_cod_original_cell_volume        2085.8(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2241153
_cod_database_fobs_code          2241153