Poly[μ~3~-hydroxido-μ~6~-sulfato-μ~3~-(1,2,4-triazolato-κ^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^4^)-dicadmium(II)]: a cadmium‒triazolate coordination polymer with a pseudo-cubane-like tetranuclear cluster
Liang, Qian; Pan, Tong-Hen; Huang, Chang-Cang; Acta Crystallographica Section C 67 (2011) m56–m58; doi:10.1107/S0108270110052765

data_2017976
_publ_section_title
;
 Poly[\m~3~-hydroxido-\m~6~-sulfato-\m~3~-(1,2,4-triazolato-\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^4^)-dicadmium(II)]:
 a cadmium--triazolate coordination polymer with a pseudo-cubane-like
 tetranuclear cluster
;
_journal_coeditor_code           FN3070
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m56
_journal_page_last               m58
_journal_paper_doi               10.1107/S0108270110052765
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cd2 (C2 H2 N3) (O H) (S O4)]'
_chemical_formula_moiety         'C2 H3 Cd2 N3 O5 S'
_chemical_formula_sum            'C2 H3 Cd2 N3 O5 S'
_chemical_formula_weight         405.93
_chemical_name_systematic
;
Poly[\m~3~-hydroxido-\m~6~-sulfato-\m~3~-(1,2,4-triazolato-
\k^3^<i>N</i>^1^:<i>N</i>^2^:<i>N</i>^4^)-dicadmium(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 111.85(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.098(4)
_cell_length_b                   6.7985(14)
_cell_length_c                   12.251(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1476.4(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku <b>MODEL?</b> CCD area-detector'
_diffrn_measurement_method       'scintillation counter'
_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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0260
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5862
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    6.035
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(RAPID-AUTO; Rigaku, 1998)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    3.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.628
_refine_ls_extinction_coef       0.00148(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1678
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0237
_refine_ls_R_factor_gt           0.0228
_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^)+(0.0147P)^2^+8.3173P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                1650
_reflns_number_total             1678
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3070.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017976
_cod_database_fobs_code          2017976