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_2241154
_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          '[Rb (C8 H5 Cl2 O3) 0.5(H2 O)]'
_chemical_formula_moiety         'C8 H5 Cl2 O3, Rb, 0.5(H2 O)'
_chemical_formula_sum            'C8 H6 Cl2 O3.5 Rb'
_chemical_formula_weight         314.50
_chemical_name_common
'rubidium (3,5-dichlorophenoxy)acetate hemihydrate'
_chemical_name_systematic
;
Poly[\m-aqua-bis[\m~3~-(3,5-dichlorophenoxy)acetato]dirubidium]
;
_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                 98.404(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.641(3)
_cell_length_b                   4.3302(3)
_cell_length_c                   12.8607(8)
_cell_measurement_reflns_used    2435
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.248
_cell_measurement_theta_min      3.559
_cell_volume                     2183.9(3)
_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
;
SHELXS97 (Sheldrick, 2008)
;
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0462
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -45
_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            7520
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.20
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.006
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.976
_refine_diff_density_min         -1.003
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2152
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                1910
_reflns_number_total             2152
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm5206sup1.cif
_cod_data_source_block           II
_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 O7 Rb2'
_cod_original_formula_weight         629.00
_cod_original_formula_moiety         'C16 H12 Cl4 O7 Rb2'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2241154
_cod_database_fobs_code          2241154