Poly[di-μ~3~-aqua-μ~4~-terephthalato-dicaesium]
Stein, Irena; Ruschewitz, Uwe; Acta Crystallographica Section E 63 (2007) m382–m384; doi:10.1107/S1600536806055954

data_2212181
_publ_section_title
;
 Poly[di-\m~3~-aqua-\m~4~-terephthalato-dicaesium]
;
_journal_coeditor_code           HB2241
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m382
_journal_page_last               m384
_journal_paper_doi               10.1107/S1600536806055954
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cs2 (C8 H4 O4) (H2 O)2]'
_chemical_formula_moiety         'Cs2 C8 O6 H8'
_chemical_formula_sum            'C8 H8 Cs2 O6'
_chemical_formula_weight         465.96
_chemical_name_common            'Cesium terephthalate dihydrate'
_chemical_name_systematic
;
Poly[di-\m~3~-aqua-\m~4~-terephthalato-dicaesium]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.729(4)
_cell_length_b                   4.1724(7)
_cell_length_c                   12.498(4)
_cell_measurement_reflns_used    1491
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.05
_cell_measurement_theta_min      2.95
_cell_volume                     610.6(3)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-RED (Stoe & Cie, 2001)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Stoe IPDS-I'
_diffrn_measurement_method       \f
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_sigmaI/netI    0.0648
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6555
_diffrn_reflns_theta_full        28.04
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         3.28
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.979
_exptl_absorpt_correction_T_max  0.6371
_exptl_absorpt_correction_T_min  0.2702
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED; Stoe & Cie, 2001); crystal shape optimized by X-SHAPE (Stoe &
Cie,
1999)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.378
_refine_ls_extinction_coef       0.0130(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0326
_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^)+(0.0457P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                1088
_reflns_number_total             1431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2241.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2019-10-30
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         232.98
_cod_original_formula_moiety         'Cs1 C4 O3 H4'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H4 Cs1 O3'
_cod_database_code               2212181
_cod_database_fobs_code          2212181