<i>catena</i>-Poly[[aqua(piperazin-1-ium-κ<i>N</i>^4^)copper(II)]-μ-5-sulfonatoisophthalato-κ<i>O</i>^1^:κ<i>O</i>^3^]
Qing-Yan Liu; Li Xu; Acta Crystallographica Section E 61 (2005) m1972–m1974; doi:10.1107/S1600536805028266

data_2207021
_publ_section_title
<i>catena</i>-Poly[[aqua(piperazin-1-ium-\k<i>N</i>^4^)copper(II)]-\m-5-sulfonatoisophthalato-\k<i>O</i>^1^:\k<i>O</i>^3^]
_journal_coeditor_code           NG6189
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1972
_journal_page_last               m1974
_journal_paper_doi               10.1107/S1600536805028266
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu (C8 H3 O7 S) (C4 H11 N2) (H2 O)]'
_chemical_formula_moiety         'C12 H16 Cu N2 O8 S'
_chemical_formula_sum            'C12 H16 Cu N2 O8 S'
_chemical_formula_weight         411.87
_chemical_name_systematic
;
catena-Poly[[aqua(piperazin-1-ium-\kN^4^)copper(II)]-\m-5-
sulfonatoisophthalato-\kO^1^:\kO^3^]
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.863(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4257(12)
_cell_length_b                   17.214(2)
_cell_length_c                   12.028(2)
_cell_measurement_reflns_used    2385
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.1005
_cell_volume                     1471.4(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury70 (2 \\times 2 bin mode)'
_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  0.0689
_diffrn_reflns_av_sigmaI/netI    0.0720
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11319
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.674
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.859
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.667
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3374
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0948
_refine_ls_R_factor_gt           0.0653
_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^)+(0.0382P)^2^+8.9617P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1445
_reflns_number_gt                2493
_reflns_number_total             3374
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng6189.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2207021
_cod_database_fobs_code          2207021