Poly[2-aminopyridinium [aquacuprate(II)-μ~4~-5-sulfonatosalicylato]]
Fan, Sai-Rong; Zhu, Long-Guan; Acta Crystallographica Section E 61 (2005) m2187–m2189; doi:10.1107/S1600536805030977

data_2207311
_publ_section_title
;
 Poly[2-aminopyridinium [aquacuprate(II)-\m~4~-5-sulfonatosalicylato]]
;
_journal_coeditor_code           NG6210
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2187
_journal_page_last               m2189
_journal_paper_doi               10.1107/S1600536805030977
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C7 H3 O6 S) (H2 O)] (C5 H7 N2)'
_chemical_formula_moiety         'C5 H7 N2 +, C7 H5 Cu O7 S -'
_chemical_formula_sum            'C12 H12 Cu N2 O7 S'
_chemical_formula_weight         391.84
_chemical_name_systematic
;
Poly[2-aminopyridinium [aquacuprate(II)-\m~4~-5-sulfonatosalicylato]]
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.323(2)
_cell_angle_beta                 77.986(2)
_cell_angle_gamma                69.0510(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7274(9)
_cell_length_b                   8.0856(10)
_cell_length_c                   12.1577(15)
_cell_measurement_reflns_used    2538
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.7
_cell_volume                     693.62(15)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.023
_diffrn_reflns_av_sigmaI/netI    0.036
_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       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5241
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_min         1.7
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.77
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             398
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.348
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.037
_refine_ls_R_factor_gt           0.034
_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^)+(0.0281P)^2^+0.7674P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.076
_refine_ls_wR_factor_ref         0.078
_reflns_number_gt                2360
_reflns_number_total             2554
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6210.cif
_cod_data_source_block           I
_cod_database_code               2207311