Poly[(μ~6~-6-oxidopyridinium-2-carboxylato)caesium]
Kang, Sung Kwon; Shim, Yong Suk; Acta Crystallographica Section E 67 (2011) m1237–; doi:10.1107/S1600536811031874

data_2231707
_publ_section_title
;
 Poly[(\m~6~-6-oxidopyridinium-2-carboxylato)caesium]
;
_journal_coeditor_code           TK2776
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1237
_journal_paper_doi               10.1107/S1600536811031874
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cs (C6 H4 N O3)]'
_chemical_formula_moiety         'C6 H4 Cs N O3'
_chemical_formula_sum            'C6 H4 Cs N O3'
_chemical_formula_weight         271.01
_chemical_name_systematic
;
Poly[(\m~6~-6-oxidopyridinium-2-carboxylato)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'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.8890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1746(3)
_cell_length_b                   7.5513(2)
_cell_length_c                   12.3843(4)
_cell_measurement_reflns_used    3429
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      2.49
_cell_volume                     764.05(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2010)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.96
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6897
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    4.8
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.194
_refine_diff_density_min         -1.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         1822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0724
_reflns_number_gt                1592
_reflns_number_total             1822
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2776.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231707
_cod_database_fobs_code          2231707