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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2101863.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_2101863
loop_
_publ_author_name
'Kawamura, Y.'
'Yamauchi, J.'
'Azuma, N.'
_publ_section_title
;
 Molecular and Crystal Structure of the Complex Composed of
 2,3,5-Triphenyltetrazolium Cation and
 Dichloro-(1,3,5-triphenylformazanato)cobaltate(II) Anion
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              451
_journal_page_last               456
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C38 H30 Cl2 Co N8'
_[local]_cod_chemical_formula_sum_orig 'C38 H30 Cl2 Co1 N8'
_chemical_formula_weight         728.55
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.44(3)
_cell_angle_beta                 107.92(2)
_cell_angle_gamma                81.79(3)
_cell_formula_units_Z            2
_cell_length_a                   10.214(3)
_cell_length_b                   18.208(7)
_cell_length_c                   9.985(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.95
_cell_measurement_theta_min      12.75
_cell_volume                     1744.0(10)
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8474
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.15
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type
'\y scans of five reflections (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.26
_refine_ls_extinction_coef       3.50E-7
_refine_ls_extinction_method     secondary
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment
;H atoms placed in idealized positions (C-H 0.95\%A) with B~iso~
= 1.2B~eq~(C)
;
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4186
_refine_ls_R_factor_obs          0.041
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = 1/\s^2^(F~o~)'
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          4186
_reflns_number_total             8020
_reflns_observed_criterion       I>3\s(I)
_[local]_cod_data_source_file    oa0004.cif
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .28689(5) .21755(3) .13490(5)
Cl(1) .45070(10) .18132(6) .33260(10)
Cl(2) .07560(10) .19094(6) .12340(10)
N(1) .2797(3) .3218(2) .0991(3)
N(2) .3218(3) .3456(2) .0010(3)
N(3) .3680(3) .2240(2) -.1200(3)
N(4) 0.3295(3) .1831(2) -.0419(3)
N(5) -.2151(3) .1864(2) -.1555(3)
N(6) -.2605(3) .2086(2) -.0466(3)
N(7) -.1645(3) .3001(2) -.0991(3)
N(8) -.1584(3) .2421(2) -.1880(3)
C(1) .3702(4) .2975(2) -.0902(3)
C(2) .2223(4) .3819(2) .1765(4)
C(3) .2197(4) .3703(2) .3101(4)
C(4) .1673(5) .4265(3) .3895(4)
C(5) .1167(4) .4947(2) .3376(5)
C(6) .1179(4) .5063(2) .2048(5)
C(7) .1697(4) .4503(2) .1236(4)
C(8) .4337(4) .3340(2) -.1786(3)
C(9) .4761(4) .4041(2) -.1365(4)
C(10) .5430(4) .4363(2) -.2128(4)
C(11) .5655(4) .3994(3) -.3326(4)
C(12) .5221(4) .3308(3) -.3768(4)
C(13) .4569(4) .2973(2) -.3011(4)
C(14) .3155(4) .1085(2) -.1012(4)
C(15) .2926(5) .0888(2) -.2431(4)
C(16) .2819(6) .0149(3) -.2930(5)
C(17) .2931(5) -.0384(2) -.2028(5)
C(18) .3127(5) -.0189(2) -.0632(5)
C(19) .3243(5) .0546(2) -.0119(4)
C(20) -.2274(4) .2787(2) -.0118(4)
C(21) -.2167(4) .1113(2) -.2199(4)
C(22) -.0944(5) .0677(2) -.2082(5)
C(23) -.1001(5) -.0056(3) -.2621(6)
C(24) -.2249(6) -.0330(2) -.3213(5)
C(25) -.3443(5) .0114(3) -.3299(5)
C(26) -.3430(4) .0850(3) -.2787(4)
C(27) -.2545(4) .3250(2) .1073(4)
C(28) -.3419(4) .3034(2) .1757(4)
C(29) -.3708(4) .3491(3) .2850(4)
C(30) -.3132(5) .4137(3) .3285(4)
C(31) -.2249(5) .4348(3) .2624(5)
C(32) -.1952(4) .3903(2) .1524(4)
C(33) -.0996(4) .2404(2) -.3025(4)
C(34) .0180(4) .2751(2) -.2743(4)
C(35) .0732(4) .2778(3) -.3845(5)
C(36) .0113(5) .2456(3) -.5161(4)
C(37) -.1053(5) .2112(3) -.5403(4)
C(38) -.1642(4) .2086(2) -.4338(4)
H(1) .2543 .3231 .3471
H(2) .1661 .4179 .4813
H(3) .0811 .5336 .3931
H(4) .0827 .5535 .1682
H(5) .1690 .4588 .0312
H(6) .4592 .4303 -.0546
H(7) .5731 .4840 -.1821
H(8) .6112 .4215 -.3848
H(9) .5368 .3057 -.4606
H(10) .4280 .2494 -.3324
H(11) .2841 .1256 -.3065
H(12) .2668 .0013 -.3908
H(13) .2871 -.0890 -.2376
H(14) .3186 -.0557 -.0007
H(15) .3383 .0679 .0859
H(16) -.0083 .0869 -.1648
H(17) -.0166 -.0372 -.2579
H(18) -.2274 -.0837 -.3565
H(19) -.4303 -.0081 -.3716
H(20) -.4268 .1165 -.2841
H(21) -.3809 .2578 .1472
H(22) -.4318 .3353 .3305
H(23) -.3335 .4445 .4046
H(24) -.1847 .4800 .2932
H(25) -.1341 .4046 .1075
H(26) .0602 .2966 -.1825
H(27) .1538 .3019 -.3688
H(28) .0498 .2473 -.5908
H(29) -.1463 .1888 -.6316
H(30) -.2463 .1857 -.4505
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co Cl(1) 2.2510(10) yes
Co Cl(2) 2.2450(10) yes
Co N(1) 1.957(3) yes
Co N(4) 1.961(3) yes
N(1) N(2) 1.318(3) yes
N(1) C(2) 1.430(4) yes
N(2) C(1) 1.348(4) yes
N(3) N(4) 1.313(3) yes
N(3) C(1) 1.339(4) yes
N(4) C(14) 1.427(4) yes
C(1) C(8) 1.500(4) yes
N(5) N(6) 1.311(4) yes
N(5) N(8) 1.351(4) yes
N(5) C(21) 1.443(5) yes
N(6) C(20) 1.348(4) yes
N(7) N(8) 1.309(4) yes
N(7) C(20) 1.348(4) yes
N(8) C(33) 1.442(4) yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Co Cl(2) 112.82(5) yes
Cl(1) Co N(1) 114.65(9) yes
Cl(1) Co N(4) 115.21(9) yes
Cl(2) Co N(1) 110.44(9) yes
Cl(2) Co N(4) 110.33(9) yes
N(1) Co N(4) 91.60(10) yes
Co N(1) N(2) 125.6(2) yes
Co N(1) C(2) 122.6(2) yes
Co N(4) N(3) 125.7(2) yes
Co N(4) C(14) 121.3(2) yes
N(2) N(1) C(2) 111.8(3) yes
N(1) N(2) C(1) 121.2(3) yes
N(4) N(3) C(1) 121.3(3) yes
N(3) N(4) C(14) 112.9(3) yes
N(2) C(1) N(3) 132.2(3) yes
N(2) C(1) C(8) 113.5(3) yes
N(3) C(1) C(8) 114.2(3) yes
N(6) N(5) N(8) 109.6(3) yes
N(6) N(5) C(21) 123.5(3) yes
N(8) N(5) C(21) 126.7(3) yes
N(5) N(6) C(20) 104.3(3) yes
N(8) N(7) C(20) 104.3(3) yes
N(5) N(8) N(7) 109.8(3) yes
N(5) N(8) C(33) 126.8(3) yes
N(7) N(8) C(33) 123.4(3) yes
N(6) C(20) N(7) 111.9(3) yes
N(6) C(20) C(27) 123.7(3) yes
N(7) C(20) C(27) 124.3(3) yes
_cod_database_code 2101863