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_2019563
_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 (C9 H8 Cl O3) (H2 O)]'
_chemical_formula_moiety         'C9 H10 Cl Cs O4'
_chemical_formula_sum            'C9 H10 Cl Cs O4'
_chemical_formula_weight         350.53
_chemical_name_common
'caesium (3-chloro-2-methylphenoxy)acetate monohydrate'
_chemical_name_systematic
;
Poly[aqua[\m~5~-(3-chloro-2-methylphenoxy)acetato]caesium]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.158(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.1357(7)
_cell_length_b                   8.8722(4)
_cell_length_c                   7.0958(3)
_cell_measurement_reflns_used    2801
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      3.21
_cell_volume                     1138.73(8)
_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    '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 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6705
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.477
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.434
_refine_diff_density_min         -0.334
_refine_ls_extinction_coef       0.0219(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2230
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0203
_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^)+(0.0197P)^2^+0.2986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0460
_refine_ls_wR_factor_ref         0.0475
_reflns_number_gt                2024
_reflns_number_total             2230
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sf3232sup1.cif
_cod_data_source_block           II
_cod_depositor_comments
'Adding full bibliography for 2019562--2019564.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2019563
_cod_database_fobs_code          2019563