#------------------------------------------------------------------------------
#$Date: 2018-01-31 14:43:35 +0200 (Wed, 31 Jan 2018) $
#$Revision: 205962 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/12/2001290.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_2001290
loop_
_publ_author_name
'Lu, T.-H.'
'Tahirov, T. H.'
'Bin, C.-K.'
'Hsiao, C.-D.'
'Liu, Y.-L.'
'Lee, J.-C.'
'Chung, C.-S.'
_publ_section_title
;
 Structure of (2,5,8,11,14-pentaazapentadecane)copper(II) diperchlorate
 monohydrate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1747
_journal_page_last               1749
_journal_paper_doi               10.1107/S010827019300280X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C10 H27 Cu1 N5 2+,(Cl1 O4)2 1-,H2 O1'
_chemical_formula_sum            'C10 H29 Cl2 Cu N5 O9'
_chemical_formula_weight         497.82
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   14.506(2)
_cell_length_b                   14.823(2)
_cell_length_c                   19.243(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      13.09
_cell_measurement_theta_min      9.76
_cell_volume                     4137.7(9)
_diffrn_measurement_device       AFC5R
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2622
_diffrn_reflns_theta_max         59
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.37
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_type
' empirical (\y-scan); North, Phillips & Mathews (1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       Cubic
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.64
_refine_ls_extinction_coef       0.0510(10)
_refine_ls_goodness_of_fit_obs   10.44
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     332
_refine_ls_number_reflns         2285
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         2.621
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2285
_reflns_number_total             2622
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            as1026.cif
_cod_data_source_block           as1026_structure_1_of_1
_cod_depositor_comments
;
 Adding the atomic displacement parameter values after consulting the original
 publication.

 Antanas Vaitkus,
 2018-01-31

 Marking atoms 'O(1)', 'O(2)', 'O(3)', 'O(4)', 'O(5)', 'O(6)', 'O(7)' and
 'O(1')', 'O(2')', 'O(3')', 'O(4')', 'O(5')', 'O(6')', 'O(7')' as belonging
 to disorder group '1' and '2' with the occupancies of 0.85 and 0.15
 respectively after consulting the original publication.

 Antanas Vaitkus,
 2018-01-31
;
_cod_original_cell_volume        4137.8(9)
_cod_original_formula_sum        'C10 H29 Cl2 Cu1 N5 O9'
_cod_database_code               2001290
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y+1/2,z+1/2
3 x+1/2,-y,-z+1/2
4 -x+1/2,y+1/2,-z
5 -x,-y,-z
6 x,y+1/2,-z+1/2
7 -x+1/2,y,z+1/2
8 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
_atom_site_disorder_group
_atom_site_B_iso_or_equiv
Cu .79752(6) .42343(5) .14013(4) 1 . 4.18(4)
Cl(1) .34695(14) .37818(12) .13877(10) 1 . 4.95(9)
Cl(2) .02194(13) .71319(12) .08738(10) 1 . 4.41(8)
O(1) .4021(12) .3697(12) .1949(7) 0.85 1 12.9(10)
O(2) .3611(8) .4554(6) .1033(7) 0.85 1 11.1(7)
O(3) .2561(5) .3886(8) .1599(5) 0.85 1 10.6(6)
O(4) .3507(10) .3006(7) .0977(7) 0.85 1 12.4(8)
O(5) .1163(5) .7252(7) .0809(6) 0.85 1 9.5(5)
O(6) -.0068(6) .6610(7) .0314(5) 0.85 1 11.2(6)
O(7) -.0321(7) .7863(6) .0842(5) 0.85 1 11.6(6)
O(8) -.0003(6) .6675(8) .1466(5) 1 . 11.7(7)
O(W) .5437(4) .5304(4) .0872(5) 1 . 10.9(5)
O(1') .429(5) .337(5) .120(5) 0.15 2 14(2)
O(2') .312(5) .308(4) .163(4) 0.15 2 14(4)
O(3') .388(4) .388(5) .077(2) 0.15 2 11(4)
O(4') .405(5) .418(5) .189(5) 0.15 2 7(5)
O(5') .022(2) .6217(18) .091(2) 0.15 2 4.4(15)
O(6') .057(4) .744(3) .035(3) 0.15 2 10(2)
O(7') .063(3) .752(3) .143(2) 0.15 2 8(2)
N(1) .9279(4) .3739(4) .1667(3) 1 . 4.5(3)
N(2) .7768(4) .4272(4) .2436(3) 1 . 4.6(3)
N(3) .6640(4) .3829(4) .1360(3) 1 . 4.7(3)
N(4) .7987(4) .3979(3) .0368(3) 1 . 4.1(2)
N(5) .8129(3) .5627(3) .1097(3) 1 . 4.2(2)
C(1) 1.0104(5) .4088(6) .1317(5) 1 . 6.5(5)
C(2) .9358(5) .3815(6) .2428(4) 1 . 6.2(4)
C(3) .8428(6) .3642(6) .2746(4) 1 . 6.4(4)
C(4) .6791(5) .4070(6) .2592(6) 1 . 6.2(4)
C(5) .6430(5) .3433(6) .2052(4) 1 . 6.3(4)
C(6) .6557(5) .3231(5) .0744(4) 1 . 5.5(3)
C(7) .7037(5) .3696(5) .0152(4) 1 . 5.3(3)
C(8) .8285(5) .4823(5) .0011(4) 1 . 5.3(4)
C(9) .7884(5) .5628(5) .0355(4) 1 . 5.0(3)
C(10) .7615(6) .6310(5) .1491(4) 1 . 6.4(4)
H(1W) .485 .494 .085 1 . ?
H(2W) .557 .581 .044 1 . ?
H(N1) .917 .313 .164 1 . ?
H(N2) .799 .482 .263 1 . ?
H(N3) .624 .435 .127 1 . ?
H(N4) .846 .355 .022 1 . ?
H(N5) .875 .583 .110 1 . ?
H(1) 1.079 .394 .153 1 . ?
H(2) 1.011 .484 .140 1 . ?
H(3) 1.006 .396 .081 1 . ?
H(4) .988 .344 .257 1 . ?
H(5) .957 .455 .252 1 . ?
H(6) .858 .380 .325 1 . ?
H(7) .825 .302 .263 1 . ?
H(8) .675 .382 .311 1 . ?
H(9) .639 .469 .256 1 . ?
H(10) .681 .275 .207 1 . ?
H(11) .571 .329 .212 1 . ?
H(12) .585 .310 .061 1 . ?
H(13) .686 .264 .092 1 . ?
H(14) .664 .435 .005 1 . ?
H(15) .716 .334 -.024 1 . ?
H(16) .816 .476 -.047 1 . ?
H(17) .897 .481 .002 1 . ?
H(18) .812 .612 .013 1 . ?
H(19) .718 .565 .034 1 . ?
H(20) .802 .622 .194 1 . ?
H(21) .775 .684 .126 1 . ?
H(22) .699 .610 .155 1 . ?
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
N(1) Cu N(2) 84.4(2) yes
N(1) Cu N(3) 140.2(2) yes
N(1) Cu N(4) 99.6(2) yes
N(1) Cu N(5) 108.0(2) yes
N(2) Cu N(3) 84.6(2) yes
N(2) Cu N(4) 167.8(2) yes
N(2) Cu N(5) 104.9(2) yes
N(3) Cu N(4) 85.1(2) yes
N(3) Cu N(5) 111.8(2) yes
N(4) Cu N(5) 84.9(2) yes
Cu N(1) C(1) 120.1(5) yes
Cu N(1) C(2) 106.7(4) yes
C(1) N(1) C(2) 111.4(6) yes
Cu N(2) C(3) 106.7(4) yes
Cu N(2) C(4) 109.7(4) yes
C(3) N(2) C(4) 114.5(6) yes
Cu N(3) C(5) 106.1(4) yes
Cu N(3) C(6) 106.6(4) yes
C(5) N(3) C(6) 117.5(6) yes
Cu N(4) C(7) 108.5(4) yes
Cu N(4) C(8) 107.3(4) yes
C(7) N(4) C(8) 111.9(5) yes
Cu N(5) C(9) 103.8(4) yes
Cu N(5) C(10) 117.9(4) yes
C(9) N(5) C(10) 112.1(5) yes
N(1) C(2) C(3) 108.7(6) yes
N(2) C(3) C(2) 108.2(6) yes
N(2) C(4) C(5) 108.8(6) yes
N(3) C(5) C(4) 107.4(6) yes
N(3) C(6) C(7) 107.1(6) yes
N(4) C(7) C(6) 110.2(5) yes
N(4) C(8) C(9) 110.9(5) yes
N(5) C(9) C(8) 109.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N(1) 2.092(5) yes
Cu N(2) 2.015(5) yes
Cu N(3) 2.030(5) yes
Cu N(4) 2.025(5) yes
Cu N(5) 2.157(5) yes
N(1) C(1) 1.467(9) yes
N(1) C(2) 1.474(9) yes
N(2) C(3) 1.460(10) yes
N(2) C(4) 1.480(9) yes
N(3) C(5) 1.490(10) yes
N(3) C(6) 1.484(9) yes
N(4) C(7) 1.499(9) yes
N(4) C(8) 1.491(9) yes
N(5) C(9) 1.471(8) yes
N(5) C(10) 1.470(10) yes
C(2) C(3) 1.500(10) yes
C(4) C(5) 1.500(10) yes
C(6) C(7) 1.500(10) yes
C(8) C(9) 1.480(10) yes
