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#$Date: 2016-02-19 23:18:51 +0100 (vie 19 de feb de 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/01/2010146.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_2010146
loop_
_publ_author_name
'Tahirov, T.H.'
'Lu, T.-H.'
'Chen, B-H.'
'Chi, T.-Y.'
'Chung, C.-S.'
_publ_section_title
;cis-Dichloro(C-rac-5,12-dimethyl-1,4,8,11-tetraazacyclotetradecane-N,N',N'',N''')cobalt(III)
 chloride, [CoCl₂(C₁₂H₂₈N₄)]Cl
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1686
_journal_page_last               1687
_journal_paper_doi               10.1107/S0108270194004610
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C12 H28 Cl3 Co N4'
_chemical_formula_weight         393.67
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.96(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.1780(10)
_cell_length_b                   11.722(2)
_cell_length_c                   16.100(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      7.42
_cell_volume                     1731.9(6)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            2663
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.45
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.8725
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'deep violet'
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.53(8)
_refine_diff_density_min         -0.40(8)
_refine_ls_extinction_coef       '0.21(1) mm'
_refine_ls_extinction_method     'Zachariasen (1968)'
_refine_ls_goodness_of_fit_obs   1.78
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     118
_refine_ls_number_reflns         2071
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.059
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2071
_reflns_number_total             2521
_reflns_observed_criterion       I>=2.5(I)
_cod_data_source_file            as1107.cif
_cod_data_source_block           as1107_structure_1_of_1
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2010146
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Co .5 .45528(5) 0.25 1
Cl(1) .42314(14) .59486(8) .16271(7) 1
Cl(2) 0.5 .09937(10) 0.25 1
N(1) .6964(3) .4482(3) 0.2000(2) 1
N(2) .4246(3) .3407(2) 0.16897(19) 1
C(1) .7764(4) .3512(3) 0.2369(3) 1
C(2) .2627(5) .3440(4) .1740(3) 1
C(3) .4366(19) .2540(14) 0.0292(8) 0.35
C(3') .8539(9) .4486(8) 0.0700(5) 0.65
C(4) .4677(6) .3464(4) 0.0802(3) 1
C(5) .6285(7) .3475(4) 0.0689(3) 1
C(6) .7095(6) .4483(4) 0.1077(3) 1
H(N1) .742 .509 .225 1
H(N2) .460 .274 .196 1
H(1) .879 .366 .229 1
H(2) .741 .281 .212 1
H(3) .222 .412 .137 1
H(4) .213 .280 .146 1
H(5) .360 .211 .052 1
H(6) .528 .201 .022 1
H(7) .396 .285 -.031 1
H(8) .420 .415 .054 1
H(9) .675 .272 .092 1
H(10) .637 .347 .002 1
H(11) .650 .528 .092 1
H(12) .868 .438 .008 1
H(13) .913 .488 .101 1
H(14) .884 .363 .092 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Co Cl(1) 4_655 87.34(5) yes
Cl(1) Co N(1) . 93.10(10) yes
Cl(1) Co N(1) 4_655 90.40(10) yes
Cl(1) Co N(2) . 88.83(9) yes
Cl(1) Co N(2) 4_655 176.05(9) yes
N(1) Co N(1) 4_655 175.20(10) yes
N(1) Co N(2) . 90.80(10) yes
N(1) Co N(2) 4_655 86.00(10) yes
N(2) Co N(2) 4_655 95.00(10) yes
Co N(1) C(1) . 108.5(2) yes
Co N(1) C(6) . 119.5(3) yes
C(1) N(1) C(6) . 110.8(3) yes
Co N(2) C(2) . 106.5(3) yes
Co N(2) C(4) . 120.2(3) yes
C(2) N(2) C(4) . 109.4(3) yes
N(1) C(1) C(2) 4_655 107.9(3) yes
N(2) C(2) C(1) 4_655 108.1(3) yes
N(2) C(4) C(3) . 118.5(7) yes
N(2) C(4) C(5) . 113.3(4) yes
C(3) C(4) C(5) . 97.4(9) yes
C(4) C(5) C(6) . 115.7(4) yes
N(1) C(6) C(5) . 111.1(4) yes
N(1) C(6) C(3') . 120.0(6) yes
C(3') C(6) C(5) . 105.6(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co Cl(1) . . 2.2620(10) yes
Co N(1) . . 1.989(3) yes
Co N(2) . . 1.989(3) yes
N(1) C(1) . . 1.473(5) yes
N(1) C(6) . . 1.491(6) yes
N(2) C(2) . . 1.490(5) yes
N(2) C(4) . . 1.492(6) yes
C(1) C(2) . 4_655 1.488(7) yes
C(3) C(4) . . 1.390(10) yes
C(3') C(6) . . 1.468(9) yes
C(4) C(5) . . 1.490(8) yes
C(5) C(6) . . 1.525(8) yes
