Low-dimensional coordination polymeric structures in alkali metal complex salts of the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D)
Smith, Graham; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S205322961500056X

data_2019806
_publ_section_title
;
 Low-dimensional coordination polymeric structures in alkali metal complex
 salts of the herbicide (2,4-dichlorophenoxy)acetic acid (2,4-D)
;
_journal_coeditor_code           KY3071
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S205322961500056X
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Cs (C8 H5 Cl2 O3) 0.5(H2O)]'
_chemical_formula_moiety         'C8 H6 Cl2 Cs O3.5'
_chemical_formula_sum            'C8 H6 Cl2 Cs O3.5'
_chemical_formula_weight         361.94
_chemical_name_common
'caesium (2,4-dichlorophenoxy)acetate hemihydrate'
_chemical_name_systematic
Poly[\m-aqua-bis[\m~3~-2-(2,4-dichlorophenoxy)acetato-\k^5^<i>O</i>^1^:<i>O</i>^1'^:<i>O</i>^1'^,<i>O</i>^2^:<i>Cl</i>]-dicaesium(I)]
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.9877(4)
_cell_length_b                   7.3441(2)
_cell_length_c                   32.8250(13)
_cell_measurement_reflns_used    5814
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.64
_cell_measurement_theta_min      3.57
_cell_volume                     2166.67(14)
_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 0.998
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-detector'
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            15185
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         3.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.894
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.547
_refine_diff_density_min         -1.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0293
_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^)+(0.0226P)^2^+0.4048P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0571
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                4259
_reflns_number_total             4519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ky3071sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
;

2019-10-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C16 H12 Cl4 Cs2 O7'
_cod_original_formula_weight         723.88
_cod_original_formula_moiety         'C16 H12 Cl4 Cs2 O7'
_cod_original_formula_iupac          '[Cs2 (C8 H5 Cl2 O3)2 (H2O)]'
_cod_original_formula_units_Z            4
_cod_database_code               2019806
_cod_database_fobs_code          2019806