#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/94/2009428.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_2009428
loop_
_publ_author_name
'Lu, T.-H.'
'Lai, C.-Y.'
'Chung, C.-S.'
_publ_section_title
;trans-Dichloro[(2RS,5RS,9SR,12RS)-2,5,9,12-tetraazatridecane]cobalt(III)
 perchlorate, [CoCl₂(C₉H₂₄N₄)]ClO₄
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              202
_journal_page_last               203
_journal_paper_doi               10.1107/S0108270193007231
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C9 H24 Cl3 Co N4 O4'
_chemical_formula_weight         417.60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_symmetry_space_group_name_H-M   'P b c 21'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.366(2)
_cell_length_b                   15.052(2)
_cell_length_c                   17.574(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      18.6
_cell_measurement_theta_min      8.7
_cell_volume                     1684.0(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2933
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        +-1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.51
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.8209
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_description       'Rectangular pillar'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.68(5)
_refine_diff_density_min         -0.55(5)
_refine_ls_goodness_of_fit_obs   0.80
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1703
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.250
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.054
_reflns_number_observed          1703
_reflns_number_total             2524
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            as1032.cif
_cod_data_source_block           as1032_structure_1_of_1
_cod_original_cell_volume        1683.9(6)
_cod_database_code               2009428
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Co .75064(16) .40604(6) .32300
Cl(1) .4809(3) .50179(15) .3145(3)
Cl(2) 1.0203(3) .30954(13) .3312(3)
Cl(3) .0844(4) .2507(4) .0693(3)
O(1) .230(3) .1788(12) .0559(11)
O(11) .101(8) .213(3) .006(3)
O(2) -.121(4) .2139(19) .0567(18)
O(21) -.083(7) .300(3) .029(3)
O(3) .208(3) .3263(12) .0403(10)
O(31) -.093(8) .235(4) .123(3)
O(4) .075(3) .2555(11) .1503(9)
O(41) .131(6) .322(2) .118(2)
N(1) .5457(10) .3071(4) .3284(11)
N(2) .7439(16) .3841(7) .2147(7)
N(3) .9558(10) .5032(4) .3143(7)
N(4) .7773(17) .4224(7) .4373(8)
C(1) .552(3) .2425(10) .3924(12)
C(2) .548(3) .2610(10) .2559(12)
C(3) .555(2) .3255(10) .1975(9)
C(4) .755(3) .4563(9) .1603(7)
C(5) .962(3) .5110(11) .1772(10)
C(6) .944(3) .5625(11) .2482(9)
C(7) .962(3) .5534(10) .3877(8)
C(8) .954(3) .4858(10) .4507(9)
C(9) .599(3) .4547(12) .4833(9)
H(N1) .401 .336 .342
H(N2) .878 .347 .205
H(N3) 1.101 .469 .314
H(N4) .824 .362 .457
H(1)A .524 .274 .447
H(1)B .716 .213 .395
H(1)C .453 .188 .387
H(2)A .403 .221 .249
H(2)B .682 .217 .250
H(3)A .572 .292 .142
H(3)B .411 .364 .197
H(4)A .756 .432 .102
H(4)B .618 .500 .168
H(5)A .991 .558 .130
H(5)B 1.095 .465 .180
H(6)A 1.085 .606 .249
H(6)B .806 .599 .247
H(7)A 1.101 .594 .391
H(7)B .822 .597 .391
H(8)A .950 .518 .506
H(8)B 1.109 .449 .447
H(9)A .488 .399 .491
H(9)B .518 .509 .454
H(9)C .651 .477 .536
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) 179.72(13) yes
Cl(1) Co N(1) 89.0(2) yes
Cl(1) Co N(2) 91.5(3) yes
Cl(1) Co N(3) 91.4(2) yes
Cl(1) Co N(4) 93.0(3) yes
Cl(2) Co N(1) 90.8(2) yes
Cl(2) Co N(2) 88.3(3) yes
Cl(2) Co N(3) 88.8(2) yes
Cl(2) Co N(4) 87.2(3) yes
N(1) Co N(2) 84.5(7) yes
N(1) Co N(3) 178.2(6) yes
N(1) Co N(4) 95.7(6) yes
N(2) Co N(3) 93.7(5) yes
N(2) Co N(4) 175.5(4) yes
N(3) Co N(4) 86.0(5) yes
Co N(1) C(1) 120.6(11) yes
Co N(1) C(2) 108.0(11) yes
C(1) N(1) C(2) 110.5(11) yes
Co N(2) C(3) 108.1(9) yes
Co N(2) C(4) 121.3(8) yes
C(3) N(2) C(4) 110.1(12) yes
Co N(3) C(6) 118.6(9) yes
Co N(3) C(7) 109.0(8) yes
C(6) N(3) C(7) 112.2(10) yes
Co N(4) C(8) 107.3(9) yes
Co N(4) C(9) 121.1(10) yes
C(8) N(4) C(9) 106.4(12) yes
N(1) C(2) C(3) 108.0(12) yes
N(2) C(3) C(2) 106.0(12) yes
N(2) C(4) C(5) 108.0(12) yes
C(4) C(5) C(6) 111.6(13) yes
N(3) C(6) C(5) 110.3(13) yes
N(3) C(7) C(8) 107.0(11) yes
N(4) C(8) C(7) 110.0(12) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Co Cl(1) 2.247(2) yes
Co Cl(2) 2.253(2) yes
Co N(1) 1.982(6) yes
Co N(2) 1.933(13) yes
Co N(3) 1.967(7) yes
Co N(4) 2.031(13) yes
N(1) C(1) 1.49(2) yes
N(1) C(2) 1.45(3) yes
N(2) C(3) 1.523(17) yes
N(2) C(4) 1.449(18) yes
N(3) C(6) 1.466(18) yes
N(3) C(7) 1.495(18) yes
N(4) C(8) 1.491(19) yes
N(4) C(9) 1.477(18) yes
C(2) C(3) 1.41(3) yes
C(4) C(5) 1.58(3) yes
C(5) C(6) 1.47(3) yes
C(7) C(8) 1.51(2) yes
