#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/12/2001207.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_2001207
loop_
_publ_author_name
'Lu, T.-H.'
'Chen, B.-H.'
'Chung, C.-S.'
_publ_section_title
;Structure of
 carbonato(C-rac-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane)cobalt(III)
 perchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1912
_journal_page_last               1914
_journal_paper_doi               10.1107/S0108270193004160
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H36 Cl Co N4 O7'
_chemical_formula_weight         502.88
_space_group_IT_number           3
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2x'
_symmetry_space_group_name_H-M   'P 2 1 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   7.185(5)
_cell_length_b                   9.552(3)
_cell_length_c                   16.742(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      10.0
_cell_volume                     1149.0(9)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4191
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.90
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type
' empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       'Rectangular pillar'
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.89
_refine_diff_density_min         -0.74
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_method     ' secondary-extinction correction, NCRVAX'
_refine_ls_goodness_of_fit_obs   1.04
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1120
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0/[σ²(Fₒ) + 0.01|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.081
_reflns_number_observed          1120
_reflns_number_total             2034
_reflns_observed_criterion       I>=2.5(I)
_cod_data_source_file            as1029.cif
_cod_data_source_block           as1029_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1.0/[\s^2^(F~o~) +
0.01|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.0/[\s^2^(F~o~) + 0.01|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1148.9(8)
_cod_original_sg_symbol_H-M      'P 2 21 21'
_cod_original_formula_sum        'C17 H36 Cl1 Co1 N4 O7'
_cod_database_code               2001207
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 .40141(11) .0 .0
Cl .7923(5) .5 .0
O(1) .6211(5) -.0570(4) .0552(2)
O(2) .8961(6) .0 .0
O(3) .9231(15) .5094(3) .0670(9)
O(4) .626(2) .434(2) -.029(2)
O(5) .780(2) .3667(18) .0286(18)
N(1) .2240(7) .0754(5) -.0798(3)
N(2) .4020(7) .1927(5) .0497(3)
C .7214(10) 0 .0
C(1) .2517(9) .2300(7) -.0780(4)
C(2) .2529(8) .2758(7) .0036(6)
C(3) .3870(9) .2131(9) .1393(4)
C(4) .3550(14) .3729(9) .1572(5)
C(5) .5704(11) .1718(10) .1760(4)
C(6) .2234(12) -.1297(10) -.1710(4)
C(7) .2328(9) .0256(9) -.1657(4)
C(8) .0723(14) .0896(13) -.2130(5)
H(1) .088 .053 -.054
H(2) .387 .255 -.106
H(3) .142 .281 -.110
H(4) .285 .386 .008
H(5) .117 .255 .031
H(6) .517 .237 .017
H(7) .207 .395 .152
H(8) .431 .438 .111
H(9) .409 .401 .215
H(10) .583 .184 .242
H(11) .683 .234 .150
H(12) .593 .061 .164
H(13) .100 -.167 -.136
H(14) .203 -.161 -.232
H(15) .372 .063 -.179
H(16) -.071 .050 -.199
H(17) .096 .056 -.277
H(18) .075 .199 -.209
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_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Co O(1) . . 2_555 68.41(17) yes
O(1)i C O(2) . . . 123.9(3) no
O(1) Co N . . . 164.17(18) yes
O(1) Co N(1) . . 2_555 95.84(18) yes
O(1) Co N(2) . . 2_555 86.44(19) yes
O(1) Co N(2) . . . 93.37(19) yes
O(1)i Co N(2)i . . . 93.37(19) no
N(1) Co N(1) . . 2_555 99.94(19) yes
N(1) Co N(2) . . . 87.0(2) yes
N(1) Co N(2) . . 2_555 93.1(2) yes
N(1) C(1) C(2) . . . 108.8(5) yes
N(2) Co N(2) . . 2_555 179.8(2) yes
N(2) C(2) C(1) . . . 108.9(5) yes
N(2) C(3) C(4) . . . 108.9(6) yes
N(2) C(3) C(5) . . . 107.9(5) yes
N(2) C(3) C(6) . . 2_555 109.5(5) yes
C(4) C(3) C(5) . . . 107.7(6) yes
C(4) C(3) C(6) . . 2_555 109.3(6) yes
C(5) C(3) C(6) . . 2_555 113.4(7) yes
Co O(1) C . . . 89.7(3) yes
C(3) C(6) C(7) 2_555 . . 117.9(6) yes
Co N(1) C(1) . . . 105.1(4) yes
Co N(1) C(7) . . . 119.9(4) yes
N(1) C(7) C(6) . . . 111.6(6) yes
N(1) C(7) C(8) . . . 109.6(6) yes
C(1) N(1) C(7) . . . 109.0(5) yes
C(6) C(7) C(8) . . . 109.5(7) yes
Co N(2) C(2) . . . 105.2(4) yes
Co N(2) C(3) . . . 121.6(4) yes
C(2) N(2) C(3) . . . 112.3(5) yes
O(1) C O(1) . . 2_555 112.2(6) yes
O(1) C O(2) . . . 123.9(3) 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 O(1) . . 1.908(4) yes
Co N(1) . . 1.982(5) yes
Co N(2) . . 2.020(5) yes
Cl O(3) . . 1.467(14) yes
Cl O(4) . . 1.43(2) yes
Cl O(5) . . 1.363(18) yes
O(1) C . . 1.292(6) yes
O(2) C . . 1.255(9) yes
N(1) C(1) . . 1.491(8) yes
N(1) C(7) . . 1.516(8) yes
N(2) C(2) . . 1.540(8) yes
N(2) C(3) . . 1.517(9) yes
C(1) C(2) . . 1.433(13) yes
C(3) C(4) . . 1.572(11) yes
C(3) C(5) . . 1.507(10) yes
C(3) C(6) . 2_555 1.516(12) yes
C(6) C(7) . . 1.487(13) yes
C(7) C(8) . . 1.527(11) yes
