Poly[di-μ-aqua-bis(μ-2-amino-4-nitrobenzoato)dicaesium]
Smith, Graham; Wermuth, Urs D.; Acta Crystallographica Section E 67 (2011) m1047–m1048; doi:10.1107/S1600536811026614

data_2231347
_publ_section_title
;
 Poly[di-\m-aqua-bis(\m-2-amino-4-nitrobenzoato)dicaesium]
;
_journal_coeditor_code           WM2509
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1047
_journal_page_last               m1048
_journal_paper_doi               10.1107/S1600536811026614
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'Cs (C7 H5 N2 O4) (H2 O)'
_chemical_formula_moiety         'C7 H7 Cs N2 O5'
_chemical_formula_sum            'C7 H7 Cs N2 O5'
_chemical_formula_weight         332.06
_chemical_name_common            'cesium 4-nitroanthranilate monohydrate'
_chemical_name_systematic
;
Poly[di-\m-aqua-bis(\m-2-amino-4-nitrobenzoato)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                 97.903(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.3615(3)
_cell_length_b                   6.9573(2)
_cell_length_c                   18.3714(4)
_cell_measurement_reflns_used    8867
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      3.239
_cell_volume                     1944.79(8)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement
'SHELXL97 (Sheldrick, 2008) within WinGX (Farrugia, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-S CCD-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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14204
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.79
_diffrn_reflns_theta_min         3.25
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.812
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.411
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Oxford Diffraction, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.901
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0472
_refine_ls_wR_factor_ref         0.0486
_reflns_number_gt                3818
_reflns_number_total             4555
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2509.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
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_cod_original_formula_sum            'C14 H14 Cs2 N4 O10'
_cod_original_formula_weight         664.12
_cod_original_formula_moiety         'C14 H14 Cs2 N4 O10'
_cod_original_formula_iupac          '[Cs2 (C7 H5 N2 O4)2 (H2 O)2]'
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231347
_cod_database_fobs_code          2231347