#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/66/2006637.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006637
loop_
_publ_author_name
'Bruno Morosin'
'Roberto G. Dunn'
'Roger Assink'
'Thomas M. Massis'
'John Fronabarger'
'Eileen N. Duesler'
_publ_section_title
;The Secondary Explosive
 Tetraammine-cis-bis(5-nitro-2H-tetrazolato-N²)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
;
 Tetraammine-cis-bis(5-nitrotetrazolato)cobalt(III)
 Perchlorate
;
_chemical_name_systematic
;
 tetraammine-cis-bis(5-nitro-2H-tetrazolato-N²)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                 108.68(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.946(7)
_cell_length_b                   10.542(5)
_cell_length_c                   14.820(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      8
_cell_volume                     1472.0(15)
_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      213(5)
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       θ-2θ
_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  0.024
_diffrn_reflns_av_sigmaI/netI    0.0359
_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            3709
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.03
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.079
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         0.020
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0733P)²+2.7371P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.116
_refine_ls_wR_factor_obs         .1093
_reflns_number_observed          1431
_reflns_number_total             1749
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1330.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0733P)^2^+2.7371P] 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^)+(0.0733P)^2^+2.7371P] 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               2006637
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Co .32374(7) -.22293(6) .55971(5) .0149(3) Uani d D 1 . Co
N1 .3818(4) -.1555(4) .4561(3) .0178(9) Uani d D 1 . N
N2 .2660(5) -.2932(4) .6638(3) .0292(12) Uani d D 1 . N
N3 .1308(4) -.2509(6) .4739(3) .0240(8) Uani d D 1 . N
N4 .3867(5) -.3904(4) .5334(3) .0261(11) Uani d D 1 . N
N5 .2672(4) -.0556(4) .5845(3) .0173(10) Uani d . 1 . N
N6 .1629(5) -.0327(5) .6205(4) .0309(12) Uani d . 1 . N
N7 .1526(5) .0924(5) .6286(4) .0322(12) Uani d . 1 . N
N8 .2800(5) .2717(5) .5927(3) .0233(14) Uani d . 1 . N
N9 .3246(4) .0512(4) .5669(3) .0171(9) Uani d . 1 . N
N10 .5119(4) -.1916(4) .6478(3) .0159(9) Uani d . 1 . N
N11 .5583(5) -.2390(6) .7355(3) .0267(10) Uani d . 1 . N
N12 .6907(5) -.1981(4) .7778(3) .0262(11) Uani d . 1 . N
N13 .8480(5) -.0600(4) .7266(3) .0261(11) Uani d . 1 . N
N14 .6105(4) -.1190(4) .6306(3) .0183(10) Uani d . 1 . N
C1 .2510(6) .1373(5) .5950(4) .0173(12) Uani d . 1 . C
C2 .7167(5) -.1270(5) .7116(4) .0188(11) Uani d . 1 . C
Cl .0912(2) .39257(14) .35539(10) .0312(4) Uani d . 1 . Cl
O1 .3643(4) .3040(4) .5517(3) .0288(9) Uani d . 1 . O
O2 .2199(5) .3448(4) .6315(3) .0404(12) Uani d . 1 . O
O3 .9392(4) -.0716(4) .8052(3) .0439(12) Uani d . 1 . O
O4 .8618(4) .0023(4) .6614(3) .0340(10) Uani d . 1 . O
O5 .0710(5) .2704(4) .3904(3) .0504(13) Uani d . 1 . O
O6 .2355(5) .4106(5) .3606(4) .070(2) Uani d . 1 . O
O7 .0734(10) .4794(6) .4226(6) .124(3) Uani d . 1 . O
O8 .0017(10) .4147(11) .2696(6) .197(6) Uani d . 1 . O
H1 .359(4) -.0801(18) .448(2) .063(7) Uiso d D 1 . H
H2 .343(4) -.195(3) .4067(11) .063(7) Uiso d D 1 . H
H3 .4685(16) -.162(4) .4688(15) .063(7) Uiso d D 1 . H
H4 .3370(15) -.307(4) .7097(14) .063(7) Uiso d D 1 . H
H5 .223(4) -.360(2) .6462(13) .063(7) Uiso d D 1 . H
H6 .214(4) -.242(2) .679(2) .063(7) Uiso d D 1 . H
H7 .0750(13) -.244(5) .5043(11) .063(7) Uiso d D 1 . H
H8 .112(2) -.197(3) .432(2) .063(7) Uiso d D 1 . H
H9 .1254(17) -.322(2) .451(3) .063(7) Uiso d D 1 . H
H10 .470(2) -.3861(13) .535(3) .063(7) Uiso d D 1 . H
H11 .379(5) -.4407(14) .574(2) .063(7) Uiso d D 1 . H
H12 .337(3) -.414(2) .4802(17) .063(7) Uiso d D 1 . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
N5 Co N10 . 89.6(2)
N5 Co N1 . 89.7(2)
N10 Co N1 . 90.2(2)
N5 Co N4 . 178.0(2)
N10 Co N4 . 89.2(2)
N1 Co N4 . 88.7(2)
N5 Co N3 . 88.7(2)
N10 Co N3 . 177.8(2)
N1 Co N3 . 91.1(2)
N4 Co N3 . 92.5(2)
N5 Co N2 . 91.1(2)
N10 Co N2 . 89.8(2)
N1 Co N2 . 179.2(2)
N4 Co N2 . 90.5(2)
N3 Co N2 . 88.9(2)
Co N1 H1 . 110.0(6)
Co N1 H2 . 110.0(6)
H1 N1 H2 . 108.9(8)
Co N1 H3 . 110.1(6)
H1 N1 H3 . 109.0(8)
H2 N1 H3 . 108.9(8)
Co N2 H4 . 109.1(7)
Co N2 H5 . 109.2(7)
H4 N2 H5 . 109.9(8)
Co N2 H6 . 109.0(7)
H4 N2 H6 . 109.8(8)
H5 N2 H6 . 109.9(8)
Co N3 H7 . 109.0(6)
Co N3 H8 . 109.0(6)
H7 N3 H8 . 109.6(8)
Co N3 H9 . 109.2(6)
H7 N3 H9 . 109.9(8)
H8 N3 H9 . 110.1(8)
Co N4 H10 . 109.1(7)
Co N4 H11 . 109.2(7)
H10 N4 H11 . 109.6(8)
Co N4 H12 . 109.3(7)
H10 N4 H12 . 109.7(8)
H11 N4 H12 . 109.9(8)
N9 N5 N6 . 111.4(4)
N9 N5 Co . 124.8(3)
N6 N5 Co . 123.8(3)
N7 N6 N5 . 107.9(4)
C1 N7 N6 . 103.5(4)
O2 N8 O1 . 124.7(5)
O2 N8 C1 . 118.3(5)
O1 N8 C1 . 117.0(4)
C1 N9 N5 . 101.8(4)
N11 N10 N14 . 110.9(4)
N11 N10 Co . 123.6(3)
N14 N10 Co . 125.5(3)
N10 N11 N12 . 108.6(4)
C2 N12 N11 . 103.4(4)
O4 N13 O3 . 124.7(5)
O4 N13 C2 . 118.2(4)
O3 N13 C2 . 117.1(5)
C2 N14 N10 . 102.3(4)
N9 C1 N7 . 115.3(5)
N9 C1 N8 . 122.2(5)
N7 C1 N8 . 122.4(5)
N14 C2 N12 . 114.8(5)
N14 C2 N13 . 122.1(5)
N12 C2 N13 . 123.1(5)
O8 Cl O7 4_565 111.7(8)
O8 Cl O6 4_565 112.7(5)
O7 Cl O6 . 103.2(5)
O8 Cl O5 4_565 112.3(4)
O7 Cl O5 . 105.4(4)
O6 Cl O5 . 110.9(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co N5 . 1.923(4) ?
Co N10 . 1.937(4) ?
Co N1 . 1.940(4) ?
Co N4 . 1.954(4) ?
Co N3 . 1.955(4) ?
Co N2 . 1.956(4) ?
N1 H1 . .824(14) ?
N1 H2 . .825(14) ?
N1 H3 . .824(14) ?
N2 H4 . .821(14) ?
N2 H5 . .820(14) ?
N2 H6 . .821(14) ?
N3 H7 . .822(14) ?
N3 H8 . .821(14) ?
N3 H9 . .819(14) ?
N4 H10 . .822(14) ?
N4 H11 . .820(14) ?
N4 H12 . .821(14) ?
N5 N9 . 1.325(6) ?
N5 N6 . 1.332(6) ?
N6 N7 . 1.331(7) ?
N7 C1 . 1.320(7) ?
N8 O2 . 1.225(6) ?
N8 O1 . 1.231(5) ?
N8 C1 . 1.449(7) ?
N9 C1 . 1.315(7) ?
N10 N11 . 1.329(6) ?
N10 N14 . 1.331(6) ?
N11 N12 . 1.336(6) ?
N12 C2 . 1.325(7) ?
N13 O4 . 1.211(6) ?
N13 O3 . 1.233(6) ?
N13 C2 . 1.438(7) ?
N14 C2 . 1.323(6) ?
Cl O8 4_565 1.319(6) ?
Cl O7 . 1.406(7) ?
Cl O6 . 1.425(5) ?
Cl O5 . 1.427(5) ?
O8 Cl 4_666 1.319(6) ?
