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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/95/2009586.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_2009586
loop_
_publ_author_name
'Tahirov, T.H.'
'Lu, T.-H.'
'Shu, K.'
'Chung, C.-S.'
_publ_section_title
'[N,N'-Bis(3-aminopropyl)-trans-1,2-cyclohexanediamine-N,N',N'',N''']di(perchlorato-O)copper(II)'
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              518
_journal_page_last               520
_journal_paper_doi               10.1107/S0108270193010005
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'Cu (C12 H28 N4 ) (Cl O4 )2'
_chemical_formula_sum            'C12 H28 Cl2 Cu N4 O8'
_chemical_formula_weight         490.828
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                89.66(2)
_cell_angle_beta                 77.03(2)
_cell_angle_gamma                73.280(10)
_cell_formula_units_Z            2
_cell_length_a                   8.743(2)
_cell_length_b                   9.6560(10)
_cell_length_c                   12.088(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      15.35
_cell_measurement_theta_min      5.32
_cell_volume                     950.5(4)
_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  0.011
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5763
_diffrn_reflns_theta_max         29.9
_diffrn_standards_decay_%        +-0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.48
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9679
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.36
_refine_ls_extinction_coef       '0.42(1) length in mm'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   0.53
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     273
_refine_ls_number_reflns         4295
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          4295
_reflns_number_total             5522
_reflns_observed_criterion       I>=2.5\s(I)
_cod_data_source_file            as1069.cif
_cod_data_source_block           as1069_structure_1_of_1
_cod_original_cell_volume        950.5(3)
_cod_original_formula_sum        'C12 H28 Cl2 Cu1 N4 O8'
_cod_database_code               2009586
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .89377(3) .74711(3) .25802(2)
Cl(1) .78292(7) .69847(7) -.00307(5)
Cl(2) .96878(7) .77767(7) .54090(5)
O(1) .9136(2) .7143(3) .04523(17)
O(2) .8445(3) .6551(3) -.12043(16)
O(3) .7139(4) .5950(3) .0559(2)
O(4) .6601(3) .8353(3) .0107(2)
O(5) .8632(3) .8219(3) .46432(17)
O(6) 1.1357(3) .7390(3) .4798(2)
O(7) .9337(4) .6560(3) .5967(3)
O(8) .9342(4) .8913(4) .6237(2)
N(1) 1.1335(2) .6360(2) .23508(19)
N(2) .9379(2) .94103(19) .22683(15)
N(3) .6518(2) .86429(19) .28348(15)
N(4) .8347(3) .5603(2) .28752(19)
C(1) 1.2550(3) .6799(3) .1471(2)
C(2) 1.2429(3) .8371(3) .1642(2)
C(3) 1.0890(3) .9414(3) .1410(2)
C(4) .7869(3) 1.0412(2) .20154(17)
C(5) .7830(3) 1.2002(3) .2010(2)
C(6) .6209(3) 1.2961(3) .1816(2)
C(7) .4764(3) 1.2768(3) .2695(3)
C(8) .4790(3) 1.1184(3) .2688(2)
C(9) .6407(3) 1.0210(2) .28856(17)
C(10) .5369(3) .8264(3) .3808(2)
C(11) .5381(3) .6697(3) .3702(2)
C(12) .6945(3) .5610(3) .3830(2)
H(N11) 1.159 .645 .306
H(N12) 1.150 .541 .222
H(N2) .947 .979 .296
H(N3) .610 .850 .220
H(N41) .806 .535 .225
H(N42) .912 .495 .300
H(1) 1.365 .615 .149
H(2) 1.243 .654 .075
H(3) 1.252 .861 .239
H(4) 1.333 .855 .122
H(5) 1.068 .921 .068
H(6) 1.094 1.036 .135
H(7) .784 1.005 .124
H(8) .804 1.233 .270
H(9) .883 1.214 .156
H(10) .602 1.270 .104
H(11) .626 1.391 .181
H(12) .375 1.337 .251
H(13) .483 1.310 .348
H(14) .466 1.084 .193
H(15) .390 1.104 .320
H(16) .657 1.043 .365
H(17) .429 .887 .384
H(18) .576 .848 .445
H(19) .454 .654 .429
H(20) .510 .653 .295
H(21) .676 .468 .386
H(22) .735 .577 .446
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
O(1) Cu O(5) 170.98(8) yes
O(1) Cu N(1) 90.36(8) yes
O(1) Cu N(2) 87.40(7) yes
O(1) Cu N(3) 90.56(7) yes
O(1) Cu N(4) 91.54(8) yes
O(5) Cu N(1) 93.77(8) yes
O(5) Cu N(2) 84.32(8) yes
O(5) Cu N(3) 85.14(7) yes
O(5) Cu N(4) 96.50(9) yes
N(1) Cu N(2) 94.01(8) yes
N(1) Cu N(3) 178.45(8) yes
N(1) Cu N(4) 89.63(9) yes
N(2) Cu N(3) 84.79(7) yes
N(2) Cu N(4) 176.21(8) yes
N(3) Cu N(4) 91.59(8) yes
O(1) Cl(1) O(2) 109.70(10) no
O(1) Cl(1) O(3) 109.4(2) no
O(1) Cl(1) O(4) 108.0(2) no
O(2) Cl(1) O(3) 110.8(2) no
O(2) Cl(1) O(4) 109.7(2) no
O(3) Cl(1) O(4) 109.2(2) no
O(5) Cl(2) O(6) 110.00(10) no
O(5) Cl(2) O(7) 108.2(2) no
O(5) Cl(2) O(8) 109.0(2) no
O(6) Cl(2) O(7) 109.9(2) no
O(6) Cl(2) O(8) 111.3(2) no
O(7) Cl(2) O(8) 108.4(2) no
Cu O(1) Cl(1) 124.70(10) yes
Cu O(5) Cl(2) 132.30(10) yes
Cu N(1) C(1) 118.7(2) yes
Cu N(2) C(3) 117.70(10) yes
Cu N(2) C(4) 107.10(10) yes
C(3) N(2) C(4) 112.5(2) yes
Cu N(3) C(9) 108.20(10) yes
Cu N(3) C(10) 116.40(10) yes
C(9) N(3) C(10) 112.4(2) yes
Cu N(4) C(12) 118.3(2) yes
N(1) C(1) C(2) 111.8(2) yes
C(1) C(2) C(3) 114.4(2) yes
N(2) C(3) C(2) 112.9(2) yes
N(2) C(4) C(5) 114.5(2) yes
N(2) C(4) C(9) 107.4(2) yes
C(5) C(4) C(9) 110.7(2) yes
C(4) C(5) C(6) 111.2(2) yes
C(5) C(6) C(7) 111.5(2) yes
C(6) C(7) C(8) 110.3(2) yes
C(7) C(8) C(9) 111.1(2) yes
N(3) C(9) C(4) 107.7(2) yes
N(3) C(9) C(8) 113.0(2) yes
C(4) C(9) C(8) 111.4(2) yes
N(3) C(10) C(11) 112.2(2) yes
C(10) C(11) C(12) 114.5(2) yes
N(4) C(12) C(11) 111.8(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(1) 2.555(2) yes
Cu O(5) 2.534(2) yes
Cu N(1) 2.018(2) yes
Cu N(2) 2.035(2) yes
Cu N(3) 2.046(2) yes
Cu N(4) 2.024(2) yes
Cl(1) O(1) 1.439(2) no
Cl(1) O(2) 1.419(2) no
Cl(1) O(3) 1.420(2) no
Cl(1) O(4) 1.426(2) no
Cl(2) O(5) 1.430(2) no
Cl(2) O(6) 1.421(2) no
Cl(2) O(7) 1.426(3) no
Cl(2) O(8) 1.408(3) no
N(1) C(1) 1.479(3) yes
N(2) C(3) 1.487(3) yes
N(2) C(4) 1.488(3) yes
N(3) C(9) 1.489(3) yes
N(3) C(10) 1.484(3) yes
N(4) C(12) 1.481(3) yes
C(1) C(2) 1.503(4) yes
C(2) C(3) 1.513(4) yes
C(4) C(5) 1.526(3) yes
C(4) C(9) 1.522(3) yes
C(5) C(6) 1.521(4) yes
C(6) C(7) 1.513(4) yes
C(7) C(8) 1.523(4) yes
C(8) C(9) 1.525(3) yes
C(10) C(11) 1.516(3) yes
C(11) C(12) 1.504(4) yes
