<i>catena</i>-Poly[copper(II)-bis(μ-2-ethyl-5-methylimidazole-4-sulfonato-κ^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^)]
Purdy, Andrew P.; Butcher, Ray J.; Acta Crystallographica Section E 67 (2011) m1303–m1304; doi:10.1107/S160053681103409X

data_2231647
_publ_section_title
;
 <i>catena</i>-Poly[copper(II)-bis(\m-2-ethyl-5-methylimidazole-4-sulfonato-\k^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^)]
;
_journal_coeditor_code           OM2453
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1303
_journal_page_last               m1304
_journal_paper_doi               10.1107/S160053681103409X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu (C6 H9 N2 O3 S)2]'
_chemical_formula_moiety         'C12 H18 Cu N4 O6 S2'
_chemical_formula_sum            'C12 H18 Cu N4 O6 S2'
_chemical_formula_weight         441.96
_chemical_name_systematic
;
<i>catena</i>-Poly[copper(II)-bis(\m-2-ethyl-5-methylimidazole-4-sulfonato-
\k^3^<i>N</i>^3^,<i>O</i>^4^:<i>O</i>^4'^)]
;
_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                 94.473(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.0732(4)
_cell_length_b                   11.8367(10)
_cell_length_c                   13.6810(11)
_cell_measurement_reflns_used    2637
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      77.1250
_cell_measurement_theta_min      4.9445
_cell_volume                     819.04(12)
_computing_cell_refinement
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlisPro (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.51
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Ruby Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3114
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         77.56
_diffrn_reflns_theta_min         4.95
_exptl_absorpt_coefficient_mu    4.644
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.270
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlisPro; Oxford Diffraction, 2007; Clark & Reid, 1995)'
;
_exptl_crystal_colour            'pale green-blue'
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.4388
_exptl_crystal_size_mid          0.3159
_exptl_crystal_size_min          0.2376
_refine_diff_density_max         1.149
_refine_diff_density_min         -0.842
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1704
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0642
_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^)+(0.1339P)^2^+0.7529P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1772
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                1605
_reflns_number_total             1704
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2453.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2231647
_cod_database_fobs_code          2231647