#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001159.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_2001159
loop_
_publ_author_name
'Lu, T.-H.'
'Lin, J.-L.'
'Shu, K.'
'Yuan, Y.-Z.'
'Chung, C.-S.'
_publ_section_title
;Structure of
 [(3RS,7SR)-3,7-dimethyl-3,7-diazanonane-1,9-diamine]perchloratocopper(II)
 perchlorate, [Cu(ClO₄)(C₉H₂₄N₄)](ClO₄)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2112
_journal_page_last               2113
_journal_paper_doi               10.1107/S0108270193005736
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C9 H24 Cl2 Cu N4 O8'
_chemical_formula_weight         450.76
_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                90.0
_cell_angle_beta                 94.959(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.4229(5)
_cell_length_b                   12.850(3)
_cell_length_c                   16.4655(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      5.65
_cell_volume                     1775.5(4)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3332
_diffrn_reflns_theta_max         24.9
_diffrn_standards_decay_%        +/-2.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.58
_exptl_absorpt_correction_T_max  0.9996
_exptl_absorpt_correction_T_min  0.9053
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_description       Shape?
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.39(6)
_refine_diff_density_min         -0.30(6)
_refine_ls_extinction_coef       0.1140(10)
_refine_ls_extinction_method     'NRCVAX program'
_refine_ls_goodness_of_fit_obs   0.97
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     265
_refine_ls_number_reflns         2498
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.108
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          2498
_reflns_number_total             3106
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            as1041.cif
_cod_data_source_block           as1041_structure_1_of_1
_cod_database_code               2001159
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .82172(5) .22141(3) .09915(2)
Cl(1) .88029(10) .82662(7) 1.03938(5)
Cl(2) .41540(14) .56737(8) .25770(6)
O(1) .7915(3) .8718(2) .96994(16)
O(2) .7753(3) .7862(3) 1.09406(18)
O(3) .9771(3) .7442(2) 1.01066(19)
O(4) .9836(4) .9042(2) 1.07715(19)
O(51) .4074(15) .6642(8) .2936(9)
O(52) .347(3) .6600(13) .2664(16)
O(61) .5303(10) .5689(13) .2024(7)
O(62) .446(2) .534(2) .1875(9)
O(71) .6505(11) -.0109(4) .1955(4)
O(72) .471(3) .520(3) .3181(16)
O(81) .2665(7) .5647(7) .2077(4)
O(82) .5611(15) .5591(11) .3152(9)
N(1) .7306(3) .0994(2) .03570(19)
N(2) .6627(3) .3078(2) .02707(17)
N(3) .9219(3) .3414(2) .16599(17)
N(4) .9791(4) .1310(2) .16539(19)
C(1) .5977(4) .1318(3) -.0230(2)
C(2) .6281(4) .2427(3) -.0474(2)
C(3) .5114(4) .3238(3) .0664(3)
C(4) .7256(4) .4103(3) .0022(2)
C(5) .7915(5) .4784(3) .0722(3)
C(6) .9434(5) .4376(3) .1177(2)
C(7) .8283(6) .3663(3) .2362(3)
C(8) 1.0827(5) .3014(3) .1977(3)
C(9) 1.0690(5) .1924(3) .2296(3)
H(1) .58333 .08365 -.07401
H(2) .49070 .11912 .00106
H(3) .71752 .24957 -.08196
H(4) .54432 .27230 -.08553
H(5) .53119 .36729 .11147
H(6) .42685 .35421 .02745
H(7) .48333 .26433 .09167
H(8) .81484 .39748 -.03432
H(9) .63774 .44479 -.03664
H(10) .82037 .54433 .04660
H(11) .70952 .49625 .10833
H(12) .98333 .49641 .15597
H(13) 1.02310 .42204 .07609
H(14) .73429 .38477 .21778
H(15) .82137 .30000 .26911
H(16) .89687 .41655 .27125
H(17) 1.15000 .29894 .14844
H(18) 1.13492 .34652 .24104
H(19) 1.18318 .16284 .24167
H(20) 1.01742 .18957 .27921
H(N11) .70476 .04647 .07202
H(N12) .81301 .05749 .00833
H(N41) .93450 .07512 .18968
H(N42) 1.0500 .10518 .13286
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) 85.39(11) yes
N(1) Cu N(3) 177.50(12) yes
N(1) Cu N(4) 92.01(12) yes
N(2) Cu N(3) 97.08(11) yes
N(2) Cu N(4) 177.00(12) yes
N(3) Cu N(4) 85.51(12) yes
O(1) Cl(1) O(2) 110.17(17) no
O(1) Cl(1) O(3) 107.88(17) no
O(1) Cl(1) O(4) 108.67(18) no
O(2) Cl(1) O(3) 110.0(2) no
O(2) Cl(1) O(4) 111.7(2) no
O(3) Cl(1) O(4) 108.36(18) no
Cu N(1) C(1) 110.9(2) yes
Cu N(2) C(2) 104.19(19) yes
Cu N(2) C(3) 111.4(2) yes
Cu N(2) C(4) 114.2(2) yes
C(2) N(2) C(3) 108.7(3) yes
C(2) N(2) C(4) 108.6(3) yes
C(3) N(2) C(4) 109.5(3) yes
Cu N(3) C(6) 113.8(2) yes
Cu N(3) C(7) 111.1(2) yes
Cu N(3) C(8) 104.4(2) yes
C(6) N(3) C(7) 109.4(3) yes
C(6) N(3) C(8) 108.8(3) yes
C(7) N(3) C(8) 109.1(3) yes
Cu N(4) C(9) 110.7(2) yes
N(1) C(1) C(2) 107.7(3) yes
N(2) C(2) C(1) 109.7(3) yes
N(2) C(4) C(5) 114.7(3) yes
C(4) C(5) C(6) 114.4(3) yes
N(3) C(6) C(5) 114.5(3) yes
N(3) C(8) C(9) 110.3(3) yes
N(4) C(9) C(8) 107.3(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(3) 2.620(3) yes
Cu N(1) 2.000(3) yes
Cu N(2) 2.040(3) yes
Cu N(3) 2.035(3) yes
Cu N(4) 2.012(3) yes
Cl(1) O(1) 1.434(3) no
Cl(1) O(2) 1.414(3) no
Cl(1) O(3) 1.441(3) no
Cl(1) O(4) 1.430(3) no
N(1) C(1) 1.475(5) yes
N(2) C(2) 1.491(4) yes
N(2) C(3) 1.493(5) yes
N(2) C(4) 1.490(4) yes
N(3) C(6) 1.490(5) yes
N(3) C(7) 1.489(5) yes
N(3) C(8) 1.499(5) yes
N(4) C(9) 1.476(5) yes
C(1) C(2) 1.509(5) yes
C(4) C(5) 1.514(6) yes
C(5) C(6) 1.519(6) yes
C(8) C(9) 1.504(6) yes
