Two-dimensional coordination polymeric structures in the sodium, potassium and rubidium complex salts with (4-fluorophenoxy)acetic acid
Smith, Graham; Acta Crystallographica Section C 73 (2017) 979–983; doi:10.1107/S2053229617014103

data_2020927
_publ_section_title
;
 Two-dimensional coordination polymeric structures in the sodium,
 potassium and rubidium complex salts with (4-fluorophenoxy)acetic acid
;
_journal_coeditor_code           CU3118
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              979
_journal_page_last               983
_journal_paper_doi               10.1107/S2053229617014103
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Na (C8 H6 F O3) (H2 O)2]'
_chemical_formula_moiety         'C8 H10 F Na O5'
_chemical_formula_sum            'C8 H10 F Na O5'
_chemical_formula_weight         228.15
_chemical_name_common            'sodium (4-fluorophenoxy)acetate dihydrate'
_chemical_name_systematic
Poly[\m-aqua-aqua-\m-[2-(4-fluorophenoxy)acetato]-\k^3^<i>O</i>^1^,<i>O</i>^2^:<i>O</i>^1'^-sodium]
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.540(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4784(5)
_cell_length_b                   5.9139(6)
_cell_length_c                   30.379(3)
_cell_measurement_reflns_used    797
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      25.39
_cell_measurement_theta_min      3.52
_cell_volume                     983.27(17)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2014)
;
_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 0.998
_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  0.0341
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            3173
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.302
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         1918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0636
_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^)+(0.0577P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                1385
_reflns_number_total             1918
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cu3118sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2020927
_cod_database_fobs_code 2020927