Poly[[diaquacaesium(I)]bis(μ~3~-3-carboxypyrazine-2-carboxylato)]
Mustafa Tombul; Kutalmış Güven; Orhan Büyükgüngör; Acta Crystallographica Section E 63 (2007) m1783–m1784; doi:10.1107/S1600536807025536

data_2214249
_publ_section_title
;
 Poly[[diaquacaesium(I)]bis(\m~3~-3-carboxypyrazine-2-carboxylato)]
;
_journal_coeditor_code           HK2251
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1783
_journal_page_last               m1784
_journal_paper_doi               10.1107/S1600536807025536
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cs (C6 H3 N2 O4)2 (H2 O)2]'
_chemical_formula_moiety         'C12 H10 Cs N4 O10'
_chemical_formula_sum            'C12 H10 Cs N4 O10'
_chemical_formula_weight         503.15
_chemical_name_systematic
;
Poly[[diaquacaesium(II)]bis(\m~3~-3-carboxypyrazine-2-carboxylato)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                70.031(9)
_cell_angle_beta                 81.126(10)
_cell_angle_gamma                66.128(9)
_cell_formula_units_Z            1
_cell_length_a                   7.4801(9)
_cell_length_b                   7.6352(9)
_cell_length_c                   8.6505(11)
_cell_measurement_reflns_used    22636
_cell_measurement_temperature    296
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.51
_cell_volume                     424.55(10)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0343
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7683
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    2.244
_exptl_absorpt_correction_T_max  0.4711
_exptl_absorpt_correction_T_min  0.3817
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(X-RED32; Stoe & Cie, 2002)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             245
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.467
_exptl_crystal_size_min          0.420
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.715
_refine_ls_extinction_coef       0.187(6)
_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   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0188
_refine_ls_R_factor_gt           0.0186
_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^)+(0.0343P)^2^+0.0717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                1949
_reflns_number_total             1968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2251.cif
_cod_data_source_block           I
_cod_database_code               2214249
_cod_database_fobs_code          2214249