Poly[μ~3~-aqua-aqua(μ~3~-3,5-dinitrobenzoato-κ<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)caesium]
Smith, Graham; Acta Crystallographica Section E 68 (2012) m1241–m1242; doi:10.1107/S1600536812037130

data_2236513
_publ_section_title
;
 Poly[\m~3~-aqua-aqua(\m~3~-3,5-dinitrobenzoato-\k<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)caesium]
;
_journal_coeditor_code           NG5289
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1241
_journal_page_last               m1242
_journal_paper_doi               10.1107/S1600536812037130
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cs (C7 H3 N2 O6) (H2 O)2]'
_chemical_formula_moiety         'C7 H7 Cs N2 O8'
_chemical_formula_sum            'C7 H7 Cs N2 O8'
_chemical_formula_weight         380.06
_chemical_name_common            'caesium 3,5-dinitrobenzoate dihydrate'
_chemical_name_systematic
;
Poly[\m~3~-aqua-aqua(\m~3~-3,5-dinitrobenzoato-
\k<i>O</i>^1^:<i>O</i>^3^:<i>O</i>^5^)caesium]
;
_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                 107.782(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1249(5)
_cell_length_b                   4.62230(10)
_cell_length_c                   17.1024(6)
_cell_measurement_reflns_used    3275
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.82
_cell_measurement_theta_min      3.15
_cell_volume                     1138.54(7)
_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, 1999)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 16.077
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.884
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7596
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         3.15
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.290
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.556
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0236
_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^)+(0.0172P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0461
_refine_ls_wR_factor_ref         0.0484
_reflns_number_gt                2336
_reflns_number_total             2652
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng5289.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2236513
_cod_database_fobs_code          2236513