#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/40/2004088.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_2004088
loop_
_publ_author_name
'Lu, T.-H.'
'Liu, Y.-L.'
'Chung, C.-S.'
_publ_section_title
Diperchlorato[(2<i>RS</i>,5<i>SR</i>,9<i>RS</i>,12<i>RS</i>)-2,5,9,12-tetraazatridecane]copper(II)
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2275
_journal_page_last               2277
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H24 Cl2 Cu N4 O8'
_chemical_formula_sum            'C9 H24 Cl2 Cu N4 O8'
_chemical_formula_weight         450.76
_space_group_IT_number           2
_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                77.58(2)
_cell_angle_beta                 77.73(2)
_cell_angle_gamma                64.180(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9490(10)
_cell_length_b                   9.071(2)
_cell_length_c                   14.032(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      10.5
_cell_volume                     881.3(4)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1987)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  NRCVAX
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3449
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.59
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9080
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2760
_refine_ls_R_factor_obs          0.034
_refine_ls_shift/esd_max         0.039
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.036
_reflns_number_observed          2760
_reflns_number_total             3239
_reflns_observed_criterion       I>2.5\s(I)
_[local]_cod_data_source_file    as1183.cif
_[local]_cod_data_source_block   as1183a
_cod_original_cell_volume        881.2(3)
_cod_database_code               2004088
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
_atom_site_B_iso_or_equiv
Cu .23616(6) .79003(5) .24900(3) 2.389(19)
Cl(1) .35993(14) .78562(13) .47666(7) 3.62(5)
Cl(2) -.02461(15) .75187(13) .05716(7) 3.76(5)
O(1) .2338(7) .9510(5) .4767(3) 9.0(3)
O(2) .2536(7) .6896(7) .5129(3) 9.4(4)
O(3) .4984(5) .7459(5) .5362(2) 6.4(2)
O(4) .4424(4) .7592(4) .37692(19) 4.69(18)
O(5) .0839(6) .7290(5) -.0356(2) 7.4(3)
O(6) -0.2054(5) .8748(6) .0396(3) 8.8(3)
O(7) -.0447(10) .6096(6) .1074(3) 12.0(5)
O(8) .0564(5) .8083(4) .1151(2) 5.00(18)
N(1) .4947(4) .6758(4) .1701(2) 3.17(14)
N(2) .2620(4) .5594(3) .3105(2) 2.84(15)
N(3) -.0203(4) .9003(4) .3256(2) 2.90(14)
N(4) .2101(4) 1.0240(4) .1922(2) 2.95(15)
C(1) .4951(6) .6879(5) .0634(3) 4.2(2)
C(2) .5727(6) .4989(5) .2170(3) 4.0(2)
C(3) .4131(6) .4440(4) .2461(3) 3.8(2)
C(4) .0899(6) .5259(5) .3339(3) 3.8(2)
C(5) -.0676(6) .6452(5) .3961(3) 4.03(3)
C(6) -0.1526(5) .8206(5) .3433(3) 3.6(2)
C(7) -0.1030(5) 1.0730(4) .2748(3) 3.44(18)
C(8) .0479(6) 1.1381(4) .2521(3) 3.5(2)
C(9) .3750(7) 1.0642(6) .1800(4) 4.8(3)
H(N1) .593 .712 .186 2.6(10)
H(N2) .317 .538 .371 2.1(9)
H(N3) .001 .905 .390 .6(7)
H(N4) .171 1.057 .129 2.6(10)
H(1) .455 .798 .038 3.2(11)
H(2) .617 .613 .035 2.4(10)
H(3) .422 .618 .062 3.0(11)
H(4) .631 .486 .282 2.7(10)
H(5) .676 .423 .171 2.4(10)
H(6) .352 .454 .188 1.0(8)
H(7) .454 .330 .278 1.4(8)
H(8) .050 .531 .271 .9(8)
H(9) .126 .417 .370 2.0(9)
H(10) -0.163 .597 .416 2.8(10)
H(11) -0.014 .637 .457 .9(8)
H(12) -0.182 .826 .273 2.0(9)
H(13) -0.290 .886 .379 2.6(10)
H(14) -0.219 1.143 .317 1.1(8)
H(15) -0.150 1.063 .213 2.0(9)
H(16) .094 1.142 .316 1.3(8)
H(17) .004 1.245 .214 1.3(8)
H(18) .417 1.038 .242 3.1(12)
H(19) .346 1.188 .155 3.4(11)
H(20) .472 1.001 .135 2.4(10)
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(4) Cu O(8) 175.62(10) yes
O(4) Cu N(1) 81.86(11) yes
O(4) Cu N(2) 84.82(11) yes
O(4) Cu N(3) 98.99(11) yes
O(4) Cu N(4) 93.41(11) yes
O(8) Cu N(1) 93.77(11) yes
O(8) Cu N(2) 94.61(11) yes
O(8) Cu N(3) 85.38(11) yes
O(8) Cu N(4) 87.25(12) yes
N(1) Cu N(2) 85.79(12) yes
N(1) Cu N(3) 178.95(13) yes
N(1) Cu N(4) 95.19(13) yes
N(2) Cu N(3) 93.66(12) yes
N(2) Cu N(4) 177.84(12) yes
N(3) Cu N(4) 85.38(12) yes
Cu N(4) C(9) 119.2(3) yes
C(8) N(4) C(9) 110.4(3) yes
Cu O(4) Cl(1) 120.36(17) yes
Cu O(8) Cl(2) 157.1(2) yes
Cu N(1) C(1) 115.4(2) yes
Cu N(1) C(2) 106.5(2) yes
C(1) N(1) C(2) 111.1(3) yes
Cu N(2) C(3) 106.6(2) yes
Cu N(2) C(4) 118.2(2) yes
C(3) N(2) C(4) 112.0(3) yes
Cu N(3) C(6) 118.4(2) yes
Cu N(3) C(7) 106.1(2) yes
C(6) N(3) C(7) 111.7(3) yes
Cu N(4) C(8) 107.3(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(4) 2.573(3) yes
Cu O(8) 2.530(3) yes
Cu N(1) 2.048(3) yes
Cu N(2) 2.022(3) yes
Cu N(3) 2.017(3) yes
Cu N(4) 2.035(3) yes
N(1) C(1) 1.478(5) yes
N(1) C(2) 1.498(5) yes
N(2) C(3) 1.485(5) yes
N(2) C(4) 1.483(5) yes
N(3) C(6) 1.471(5) yes
N(3) C(7) 1.489(5) yes
N(4) C(8) 1.480(5) yes
N(4) C(9) 1.475(6) yes