Two-dimensional coordination polymeric structures in caesium complexes with ring-substituted phenoxyacetic acids
Smith, Graham; Lynch, Daniel E.; Acta Crystallographica Section C 70 (2014) 606–612; doi:10.1107/S2053229614010596

data_2019562
_publ_section_title
;
 Two-dimensional coordination polymeric structures in caesium complexes
 with ring-substituted phenoxyacetic acids
;
_journal_coeditor_code           SF3232
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              606
_journal_page_last               612
_journal_paper_doi               10.1107/S2053229614010596
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Cs (C8 H6 F O3)]'
_chemical_formula_moiety         'C8 H6 Cs F O3'
_chemical_formula_sum            'C8 H6 Cs F O3'
_chemical_formula_weight         302.04
_chemical_name_common            'caesium 4-fluorophenoxyacetate'
_chemical_name_systematic
;
Poly[[\m~5~-(4-fluorophenoxy)acetato][\m~4~-(4-fluorophenoxy)acetato]dicaesium]
;
_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           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.778(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.8582(2)
_cell_length_b                   7.6183(3)
_cell_length_c                   35.6746(15)
_cell_measurement_reflns_used    4505
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      3.13
_cell_volume                     1861.73(12)
_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 Gemini-S CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            11999
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.18
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.964
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.097
_refine_diff_density_min         -2.754
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3668
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.253
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0156P)^2^+24.30P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1187
_reflns_number_gt                3377
_reflns_number_total             3668
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3232sup1.cif
_cod_data_source_block           I
_cod_depositor_comments
;
Adding full bibliography for 2019562--2019564.cif.

2019-10-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_moiety     'C16 H12 Cs2 F2 O6'
_cod_original_formula_iupac      '[Cs2 (C8 H6 F O3)2]'
_cod_original_formula_sum        'C16 H12 Cs2 F2 O6'
_cod_original_formula_units_Z    4
_cod_original_formula_weight     604.08
_cod_database_code               2019562
_cod_database_fobs_code          2019562