Bis(5-amino-1<i>H</i>-tetrazole-κ<i>N</i>^4^)diaqua(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)cadmium
Liang, Qian; Wang, Yulin; Zhao, Yan; Cao, Gaojuan; Acta Crystallographica Section E 69 (2013) m645–m646; doi:10.1107/S1600536813030158

data_2238833
_publ_section_title
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 Bis(5-amino-1<i>H</i>-tetrazole-\k<i>N</i>^4^)diaqua(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)cadmium
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_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m645
_journal_page_last               m646
_journal_paper_doi               10.1107/S1600536813030158
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C2 O4) (C H3 N5)2 (H2 O)2]'
_chemical_formula_moiety         'C4 H10 Cd N10 O6'
_chemical_formula_sum            'C4 H10 Cd N10 O6'
_chemical_formula_weight         406.62
_chemical_name_systematic
Bis(5-amino-1<i>H</i>-tetrazole-\k<i>N</i>^4^)diaqua(oxalato-\k^2^<i>O</i>^1^,<i>O</i>^2^)cadmium
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   12.537(3)
_cell_length_b                   6.6745(13)
_cell_length_c                   28.975(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     2424.6(9)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Saturn 724 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  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0214
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            17764
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.25
_exptl_absorpt_coefficient_mu    1.855
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.454
_refine_ls_extinction_coef       0.0021(2)
_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   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0398P)^2^+4.5635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                2754
_reflns_number_total             2785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2488.cif
_cod_data_source_block           I
_cod_original_cell_volume        2424.6(8)
_cod_database_code               2238833