<i>catena</i>-Poly[[diaquabis(2-ethyl-1<i>H</i>-imidazole-κ<i>N</i>^3^)cadmium]-μ-sulfato-κ^2^<i>O</i>:<i>O</i>']
Yu, Chua-Hua; Acta Crystallographica Section E 68 (2012) m655–; doi:10.1107/S1600536812017059

data_2234618
_publ_section_title
;
 <i>catena</i>-Poly[[diaquabis(2-ethyl-1<i>H</i>-imidazole-\k<i>N</i>^3^)cadmium]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
;
_journal_coeditor_code           HB6691
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m655
_journal_paper_doi               10.1107/S1600536812017059
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (S O4) (C5 H8 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C10 H20 Cd N4 O6 S'
_chemical_formula_sum            'C10 H20 Cd N4 O6 S'
_chemical_formula_weight         436.78
_chemical_name_systematic
;
<i>catena</i>-Poly[[diaquabis(2-ethyl-1<i>H</i>-imidazole-
\k<i>N</i>^3^)cadmium]-\m-sulfato-\k^2^<i>O</i>:<i>O</i>']
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.465(10)
_cell_length_b                   15.830(10)
_cell_length_c                   6.990(5)
_cell_measurement_reflns_used    1838
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.89
_cell_volume                     1600.6(19)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            15289
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.604
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.912
_refine_diff_density_min         -1.511
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         1838
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0278P)^2^+5.5521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                1617
_reflns_number_total             1838
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6691.cif
_cod_data_source_block           I
_cod_database_code               2234618
_cod_database_fobs_code          2234618