#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/03/2010398.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_2010398
loop_
_publ_author_name
'Giannos, M.'
'Fallon, G.D.'
'Spiccia, L.'
_publ_section_title
;[N,N-Bis(2-aminoethyl)-N'-(2-aminoethylidene)ethane-1,2-diamine]chlorocobalt(III)
 Perchlorate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              48
_journal_page_last               50
_journal_paper_doi               10.1107/S0108270194006189
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C8 H21 Cl3 Co N5 O8'
_chemical_formula_weight         480.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 98.780(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   12.615(3)
_cell_length_b                   11.408(2)
_cell_length_c                   11.990(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      10
_cell_volume                     1705.3(7)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5408
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.53
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.694
_exptl_absorpt_correction_type   'analytical (SHELX; Sheldrick, 1976)'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.87
_exptl_crystal_density_meas      1.880(10)
_exptl_crystal_density_method    'flotation in CCl~4~/C~2~H~2~Br~4~'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.67
_refine_ls_goodness_of_fit_obs   1.652
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3104
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.038
_reflns_number_observed          3104
_reflns_number_total             4965
_reflns_observed_criterion       |F~o~|>=6\s(|F~o~|)
_cod_data_source_file            oh1069.cif
_cod_data_source_block           oh1069a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1705.2(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2010398
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-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_U_iso_or_equiv
Co .28216(3) .03943(3) .31612(3) 0.02120(10)
Cl(1) .43823(7) .12910(8) .38924(7) 0.0386(3)
Cl(2) .26654(6) .47159(7) .22988(7) 0.0334(2)
Cl(3) -.02847(7) .20454(8) .10086(7) 0.0369(2)
C(1) .2486(3) -.1447(3) .1530(3) 0.0385(11)
C(2) .1396(3) -.0915(3) .1589(3) 0.0405(12)
C(3) .0691(3) .0035(3) .3113(3) 0.0323(10)
C(4) .0931(3) .0835(3) .4097(3) 0.0395(12)
C(5) .3956(3) -.0031(4) .1401(3) 0.0452(14)
C(6) .3216(3) .0956(4) .0939(3) 0.0476(15)
C(7) .4122(3) -.1529(3) .2943(3) 0.0388(11)
C(8) .3545(5) -.1875(3) .3902(3) 0.0376(12)
N(1) .3390(2) -.0734(2) .2179(2) 0.0290(8)
N(2) .1475(2) -.0223(2) .2613(2) 0.0246(7)
N(3) .1995(2) .1382(2) .4063(2) 0.0331(9)
N(4) .2734(2) .1480(2) .1882(2) 0.0324(9)
N(5) .3108(2) -.0793(2) .4364(2) 0.0294(8)
O(1) .3235(2) .4060(2) .1538(2) 0.0497(10)
O(2) .1896(3) .5447(3) .1646(3) 0.0720(13)
O(3) .2140(3) .3923(3) .2948(3) 0.0723(14)
O(4) .3387(3) .5424(3) .3033(3) 0.0897(14)
O(5) -0.0937(2) .2930(2) .0432(2) 0.0485(9)
O(6) .0597(2) .1806(3) .0407(3) 0.0584(11)
O(7) .0141(3) .2425(3) .2125(2) 0.0701(12)
O(8) -.0894(3) .1004(3) .1045(3) 0.0675(12)
H(3A) .1903 .2100 .3751 ?
H(3B) .2356 .1461 .4767 ?
H(4A) .3086 .2145 .2108 ?
H(4B) .2043 .1663 .1644 ?
H(5A) .2498 -.0959 .4634 ?
H(5B) .3587 -.0511 .4935 ?
H(1A) .2502 -.2223 .1842 ?
H(1B) .2596 -.1511 .0758 ?
H(2A) .1192 -.0419 .0944 ?
H(2B) .0862 -.1514 .1588 ?
H(3C) -.0017 -.0263 .2863 ?
H(4C) .0387 .1428 .4074 ?
H(4D) .0951 .0397 .4784 ?
H(5C) .4125 -.0516 .0798 ?
H(5D) .4611 .0284 .1801 ?
H(6A) .3605 .1542 .0593 ?
H(6B) .2658 .0655 .0379 ?
H(7A) .4775 -.1126 .3228 ?
H(7B) .4295 -.2210 .2536 ?
H(8A) .2968 -.2401 .3633 ?
H(8B) .4026 -.2267 .4481 ?
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 N(1) 98.80(10) yes
Cl(1) Co N(2) 174.60(10) yes
Cl(1) Co N(3) 91.80(10) yes
Cl(1) Co N(4) 87.70(10) yes
Cl(1) Co N(5) 88.60(10) yes
N(1) Co N(2) 86.40(10) yes
N(1) Co N(3) 169.40(10) yes
N(1) Co N(4) 85.80(10) yes
N(1) Co N(5) 86.90(10) yes
N(2) Co N(3) 83.10(10) yes
N(2) Co N(4) 91.30(10) yes
N(2) Co N(5) 93.10(10) yes
N(3) Co N(4) 95.60(10) yes
N(3) Co N(5) 92.60(10) yes
N(4) Co N(5) 171.10(10) yes
Co N(1) C(1) 110.2(2) yes
Co N(1) C(5) 106.1(2) yes
Co N(1) C(7) 106.2(2) yes
C(1) N(1) C(5) 111.2(3) yes
C(1) N(1) C(7) 109.4(3) yes
C(5) N(1) C(7) 113.5(3) yes
N(1) C(1) C(2) 112.2(3) yes
C(1) C(2) N(2) 108.2(3) yes
Co N(2) C(2) 116.5(2) yes
Co N(2) C(3) 118.7(2) yes
C(2) N(2) C(3) 124.7(3) yes
N(2) C(3) C(4) 116.0(3) yes
C(3) C(4) N(3) 108.2(3) yes
Co N(3) C(4) 109.3(2) yes
N(1) C(5) C(6) 107.6(3) yes
C(5) C(6) N(4) 108.8(3) yes
Co N(4) C(6) 111.1(2) yes
N(1) C(7) C(8) 107.5(3) yes
C(7) C(8) N(5) 108.4(3) yes
Co N(5) C(8) 109.5(2) yes
O(1) Cl(2) O(2) 108.5(2) yes
O(1) Cl(2) O(3) 109.5(2) yes
O(1) Cl(2) O(4) 110.5(2) yes
O(2) Cl(2) O(3) 109.8(2) yes
O(2) Cl(2) O(4) 109.1(2) yes
O(3) Cl(2) O(4) 109.4(2) yes
O(5) Cl(3) O(6) 109.1(2) yes
O(5) Cl(3) O(7) 110.4(2) yes
O(5) Cl(3) O(8) 109.6(2) yes
O(6) Cl(3) O(7) 108.5(2) yes
O(6) Cl(3) O(8) 108.6(2) yes
O(7) Cl(3) O(8) 110.6(2) 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) . . 2.2725(9) yes
Co N(1) . . 1.954(3) yes
Co N(2) . . 1.863(2) yes
Co N(3) . . 1.968(3) yes
Co N(4) . . 1.962(3) yes
Co N(5) . . 1.971(3) yes
N(1) C(1) . . 1.516(4) yes
N(1) C(5) . . 1.492(5) yes
N(1) C(7) . . 1.502(4) yes
C(1) C(2) . . 1.515(5) yes
N(2) C(2) . . 1.450(5) yes
N(2) C(3) . . 1.268(5) yes
C(3) C(4) . . 1.486(5) yes
N(3) C(4) . . 1.486(5) yes
C(5) C(6) . . 1.512(6) yes
N(4) C(6) . . 1.488(5) yes
C(7) C(8) . . 1.505(6) yes
N(5) C(8) . . 1.493(4) yes
Cl(2) O(1) . . 1.452(3) yes
Cl(2) O(2) . . 1.421(3) yes
Cl(2) O(3) . . 1.422(4) yes
Cl(2) O(4) . . 1.418(4) yes
Cl(3) O(5) . . 1.414(3) yes
Cl(3) O(6) . . 1.441(3) yes
Cl(3) O(7) . . 1.431(3) yes
Cl(3) O(8) . . 1.419(3) yes
