Tetraaquabis[5-(4-pyridyl <i>N</i>-oxide)tetrazolato-κ<i>N</i>^2^]cadmium: the intermediate in the synthesis of a tetrazole from a nitrile and an azide
Yu, Zhaoxiang; Wang, Xiaoping; Feng, Yaoyu; Acta Crystallographica Section C 60 (2004) m194–m196; doi:10.1107/S0108270104005864

data_2013940
_publ_section_title
;
 Tetraaquabis[5-(4-pyridyl
 <i>N</i>-oxide)tetrazolato-\k<i>N</i>^2^]cadmium: the intermediate in
 the synthesis of a tetrazole from a nitrile and an azide
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m194
_journal_page_last               m196
_journal_paper_doi               10.1107/S0108270104005864
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Cd (C6 H4 N5 O1)2 (H2 O)4]'
_chemical_formula_moiety         'C12 H16 Cd N10 O6'
_chemical_formula_sum            'C12 H16 Cd N10 O6'
_chemical_formula_weight         508.75
_chemical_name_systematic
;
Tetraaquabis[5-(4-pyridyl N-oxide)tetrazolato-\kN^2^]cadmium
;
_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                 96.52(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.871(4)
_cell_length_b                   7.0825(14)
_cell_length_c                   11.417(2)
_cell_measurement_reflns_used    12672
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      3.03
_cell_volume                     1757.1(6)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Software (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) and maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            12672
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.03
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  1
_diffrn_standards_number         4200
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0431P)^2^+0.2051P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0649
_refine_ls_wR_factor_ref         0.0662
_reflns_number_gt                2338
_reflns_number_total             2519
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1236.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1757.2(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2013940