Bis(5-aminotetrazole-1-acetato-κ<i>O</i>)tetraaquacobalt(II) and <i>catena</i>-poly[[cadmium(II)]-bis(μ-5-aminotetrazole-1-acetato-κ^3^<i>N</i>^4^:<i>O</i>,<i>O</i>')]
Li, Qiao-Yun; Yang, Gao-Wen; Yuan, Rong-Xin; Wang, Jia-Ping; Cui, Peng-Fei; Acta Crystallographica Section C 64 (2008) m26–m29; doi:10.1107/S0108270107051098

data_2016390
_publ_section_title
;Bis(5-aminotetrazole-1-acetato-\k<i>O</i>)tetraaquacobalt(II) and
 <i>catena</i>-poly[[cadmium(II)]-bis(\m-5-aminotetrazole-1-acetato-\k^3^<i>N</i>^4^:<i>O</i>,<i>O</i>')]
;
_journal_coeditor_code           GZ3110
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m26
_journal_page_last               m29
_journal_paper_doi               10.1107/S0108270107051098
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Cd (C3 H4 N5 O2)2]'
_chemical_formula_moiety         'C6 H8 Cd N10 O4'
_chemical_formula_sum            'C6 H8 Cd N10 O4'
_chemical_formula_weight         396.62
_chemical_name_systematic
;
catena-poly[[cadmium(II)]bis(\m-5-aminotetrazole-1-acetato-\k^3^N^4^:O,O')]
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.808(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.520(4)
_cell_length_b                   10.625(3)
_cell_length_c                   8.877(3)
_cell_measurement_reflns_used    2668
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     1227.0(7)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5638
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         3.13
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.819
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.147
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.436
_refine_ls_extinction_coef       0.0077(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1124
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0162
_refine_ls_R_factor_gt           0.0159
_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^)+(0.0301P)^2^+1.2198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0433
_refine_ls_wR_factor_ref         0.0435
_reflns_number_gt                1097
_reflns_number_total             1124
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gz3110.cif
_cod_data_source_block           II
_cod_original_cell_volume        1227.0(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016390
_cod_database_fobs_code          2016390