The Secondary Explosive Tetraammine-<i>cis</i>-bis(5-nitro-2<i>H</i>-tetrazolato-<i>N</i>^2^)cobalt(III) Perchlorate at 293 and 213 K
Bruno Morosin; Roberto G. Dunn; Roger Assink; Thomas M. Massis; John Fronabarger; Eileen N. Duesler; Acta Crystallographica Section C 53 (1997) 1609–1611; doi:10.1107/S0108270197007634

data_2006636
_publ_section_title
;The Secondary Explosive
 Tetraammine-<i>cis</i>-bis(5-nitro-2<i>H</i>-tetrazolato-<i>N</i>^2^)cobalt(III)
 Perchlorate at 293 and 213 K
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1609
_journal_page_last               1611
_journal_paper_doi               10.1107/S0108270197007634
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Co (C N5 O2)2 (N H3)4] Cl O4'
_chemical_formula_structural
;
  Co(NH~3~)~4~(N~5~CO~2~)~2~ClO~4~
;
_chemical_formula_sum            'C2 H12 Cl Co N14 O8'
_chemical_formula_weight         454.59
_chemical_name_common
;
 Tetraamine-cis-bis(5-nitrotetrazolato)cobalt(III)
 Perchlorate
;
_chemical_name_systematic
;
 tetraamine-cis-bis(5-nitro-2H-tetrazolato-N^2^)cobalt(III)
 perchlorate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.031(2)
_cell_length_b                   10.547(2)
_cell_length_c                   14.861(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     1485.8(6)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1991)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       \q-2\q
_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  0.039
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10540
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.414
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.032
_exptl_crystal_density_meas      2.031
_exptl_crystal_density_method    'gas pycnometer'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             920
_exptl_crystal_size_max          '0.31 (mount axis)'
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.19
_refine_diff_density_min         -0.53
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.08
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         2635
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.067
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_obs          .050
_refine_ls_shift/esd_max         -0.02
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0897P)^2^+1.9448P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.138
_refine_ls_wR_factor_obs         .1333
_reflns_number_observed          2289
_reflns_number_total             2635
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1330.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0897P)^2^+1.9448P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0897P)^2^+1.9448P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006636