Poly[[aqua{μ~4~-2-[(carboxymethyl)sulfanyl]nicotinato-κ^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''}copper(II)] trihydrate]
Li, Wei-Qi; Acta Crystallographica Section E 69 (2013) m268–; doi:10.1107/S1600536813009604

data_2238086
_publ_section_title
;
 Poly[[aqua{\m~4~-2-[(carboxymethyl)sulfanyl]nicotinato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''}copper(II)]
 trihydrate]
;
_journal_coeditor_code           XU5692
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m268
_journal_paper_doi               10.1107/S1600536813009604
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu (C8 H5 N O4 S) (H2 O)], 3H2 O'
_chemical_formula_moiety         'C8 H7 Cu N O5 S, 3(H2 O)'
_chemical_formula_sum            'C8 H13 Cu N O8 S'
_chemical_formula_weight         346.82
_chemical_name_systematic
'Poly[[aqua{\m~4~-2-[(carboxymethyl)sulfanyl]nicotinato-\k^4^<i>O</i>:<i>O</i>':<i>O</i>'':<i>O</i>'''}copper(II)] trihydrate]'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.28(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.940(7)
_cell_length_b                   16.639(9)
_cell_length_c                   7.876(4)
_cell_measurement_reflns_used    3501
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.06
_cell_volume                     1294.8(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEXII area-detector'
_diffrn_measurement_method       '\w scans'
_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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            20324
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.882
_exptl_absorpt_correction_T_max  .892
_exptl_absorpt_correction_T_min  .812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          .248
_exptl_crystal_size_mid          .092
_exptl_crystal_size_min          .061
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.319
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2973
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0315
_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^)+(0.0455P)^2^+0.2317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                2331
_reflns_number_total             2973
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5692.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238086
_cod_database_fobs_code          2238086