A new copper(II) basic sulfate: poly[3-aminopyridinium μ~3~-hydroxido-di-μ~3~-sulfato-bis[aquacopper(II)]]
Lah, Nina; Leban, Ivan; Giester, Gerald; Acta Crystallographica Section C 63 (2007) m222–m224; doi:10.1107/S0108270107013285

data_2015951
_publ_section_title
;
 A new copper(II) basic sulfate: poly[3-aminopyridinium
 \m~3~-hydroxido-di-\m~3~-sulfato-bis[aquacopper(II)]]
;
_journal_coeditor_code           HJ3034
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m222
_journal_page_last               m224
_journal_paper_doi               10.1107/S0108270107013285
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '(C5 H7 N2) [Cu2 (O H) (S O4)2 (H2 O)2]'
_chemical_formula_moiety         'C5 H7 N2 + , Cu2 H5 O11 S2 -'
_chemical_formula_sum            'C5 H12 Cu2 N2 O11 S2'
_chemical_formula_weight         467.41
_chemical_name_systematic
;
poly[3-aminopyridinium
\m~3~-hydroxido-di-\m~3~-sulfato-bis[aquasulfatocopper(II)]]
;
_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'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4094(2)
_cell_length_b                   12.6262(5)
_cell_length_c                   14.0648(5)
_cell_measurement_reflns_used    3076
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1312.16(8)
_computing_cell_refinement
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO AND SCALEPACK'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
'SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \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  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5582
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    3.623
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange green'
_exptl_crystal_density_diffrn    2.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.534
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0199
_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^)+(0.0192P)^2^+1.7359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0528
_reflns_number_gt                2897
_reflns_number_total             2976
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj3034.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015951
_cod_database_fobs_code          2015951