#------------------------------------------------------------------------------
#$Date: 2012-02-03 17:16:24 +0000 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/53/2005318.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_2005318
loop_
_publ_author_name
'Choi, K.-Y.'
'Kim, J. C.'
'Jensen, W. P.'
'Suh, I.-H.'
'Choi, S.-S.'
_publ_section_title
;
Copper(II) and Nickel(II) Complexes with
3,14-Dimethyl-2,6,13,17-tetraazatricyclo[16.4.0.0^7,12^]docosane,
[M(C~20~H~40~N~4~)]Cl~2~.2H~2~O (M = Cu^II^ and Ni^II^)
;
_journal_issue 9
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first 2166
_journal_page_last 2168
_journal_volume 52
_journal_year 1996
_chemical_formula_iupac '[Cu (C20 H40 N4)] Cl2 , 2H2 O'
_chemical_formula_sum 'C20 H44 Cl2 Cu N4 O2'
_chemical_formula_weight 507.04
_space_group_IT_number 14
_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
_cell_angle_beta 109.86(1)
_cell_angle_gamma 90
_cell_formula_units_Z 2
_cell_length_a 8.999(1)
_cell_length_b 18.174(2)
_cell_length_c 7.857(1)
_cell_measurement_reflns_used 25
_cell_measurement_temperature 290
_cell_measurement_theta_max 14.65
_cell_measurement_theta_min 12.36
_cell_volume 1208.6(3)
_computing_cell_refinement SDP
_computing_data_collection 'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction SDP
_computing_molecular_graphics 'ORTEPII (Johnson, 1976)'
_computing_publication_material NRCVAX
_computing_structure_refinement NRCVAX
_computing_structure_solution
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w/2\q scans'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_limit_h_max 9
_diffrn_reflns_limit_h_min -9
_diffrn_reflns_limit_k_max 20
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_l_max 8
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_number 2134
_diffrn_reflns_theta_max 24
_diffrn_standards_decay_% 3
_diffrn_standards_interval_time 180
_diffrn_standards_number 3
_exptl_absorpt_coefficient_mu 1.32
_exptl_absorpt_correction_type none
_exptl_crystal_colour violet
_exptl_crystal_density_diffrn 1.39
_exptl_crystal_density_method none
_exptl_crystal_description cube
_exptl_crystal_size_max 0.33
_exptl_crystal_size_mid 0.33
_exptl_crystal_size_min 0.3
_refine_diff_density_max 0.36
_refine_diff_density_min -0.27
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_obs 2.67
_refine_ls_number_parameters 221
_refine_ls_number_reflns 1424
_refine_ls_R_factor_obs 0.026
_refine_ls_shift/esd_max <0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme ' w=1/\s^2^(F)'
_refine_ls_wR_factor_obs 0.021
_reflns_number_observed 1424
_reflns_number_total 1591
_reflns_observed_criterion F>3\s(F)
_[local]_cod_data_source_file as1220.cif
_[local]_cod_data_source_block Cu^II^_complex
_[local]_cod_cif_authors_sg_H-M 'P 21/c'
_cod_database_code 2005318
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-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_B_iso_or_equiv
Cu 0 0.5 0.5 2.16(2)
Cl 0.2071(1) 0.58653(4) 0.0623(1) 5.11(4)
O 0.1112(4) 0.4508(2) 0.2495(3) 4.71(14)
N1 0.2214(2) 0.5079(1) 0.6791(3) 2.14(10)
N2 0.0460(3) 0.6005(1) 0.4140(3) 2.20(10)
C1 0.1921(3) 0.6300(1) 0.5515(3) 2.18(12)
C2 0.2653(4) 0.6942(2) 0.4845(4) 3.31(16)
C3 0.4223(4) 0.7170(2) 0.6232(4) 3.79(17)
C4 0.5333(4) 0.6524(2) 0.6784(5) 4.15(18)
C5 0.4613(3) 0.5904(2) 0.7532(4) 3.37(15)
C6 0.3050(3) 0.5659(1) 0.6132(3) 2.32(12)
C7 0.3100(3) 0.4379(2) 0.7263(4) 3.11(15)
C8 0.2236(4) 0.3822(2) 0.7999(4) 3.20(15)
C9 0.0831(3) 0.3450(2) 0.6624(4) 2.86(14)
C10 0.1242(5) 0.3057(2) 0.5157(5) 4.20(19)
HN1 0.209(3) 0.526(1) 0.772(3) 2.2(6)
HN2 0.074(3) 0.588(1) 0.338(3) 1.7(6)
H1 0.162(2) 0.644(1) 0.650(2) 0.3(4)
H2A 0.281(3) 0.680(1) 0.379(3) 2.9(6)
H2B 0.193(3) 0.739(1) 0.456(3) 3.4(6)
H3A 0.406(3) 0.736(1) 0.726(3) 3.8(7)
H3B 0.468(3) 0.757(1) 0.576(3) 3.7(6)
H4A 0.557(3) 0.635(1) 0.570(3) 4.7(7)
H4B 0.622(3) 0.667(1) 0.759(3) 4.1(7)
H5A 0.435(3) 0.608(1) 0.868(3) 3.9(6)
H5B 0.525(3) 0.550(1) 0.783(3) 3.2(7)
H6 0.321(2) 0.546(1) 0.512(3) 1.7(5)
H7A 0.328(3) 0.422(1) 0.617(3) 3.7(7)
H7B 0.406(3) 0.447(1) 0.814(3) 3.2(6)
H8A 0.194(3) 0.405(1) 0.892(3) 2.8(6)
H8B 0.294(3) 0.345(1) 0.857(3) 3.1(6)
H9 0.044(3) 0.308(1) 0.724(3) 2.6(5)
H10 0.048(3) 0.274(1) 0.461(3) 4.0(8)
H10' 0.215(3) 0.280(1) 0.563(3) 4.4(7)
H10" 0.148(3) 0.343(2) 0.473(4) 5.6(9)
H01 0.155(4) 0.482(2) 0.203(4) 7.1(12)
H02 0.043(4) 0.434(2) 0.181(4) 5.4(12)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Cu N1 3_566 180.0 no
N1 Cu N2 . 84.50(10) no
N1 Cu N2 3_566 96.50(10) no
N1 Cu O . 90.60(10) no
N1 Cu O 3_566 89.50(10) no
N2 Cu N2 3_566 180.0 no
N2 Cu O . 83.40(10) no
N2 Cu O 3_566 96.60(10) no
O Cu O 3_566 180.0 no
Cu N1 C6 . 107.70(10) no
Cu N1 C7 . 115.7(2) no
C6 N1 C7 . 113.8(2) no
Cu N2 C1 . 108.10(10) no
Cu N2 C9 3_566 120.8(2) no
C1 N2 C9 3_566 115.4(2) no
N2 C1 C2 . 113.9(2) no
N2 C1 C6 . 106.6(2) no
C2 C1 C6 . 112.4(2) no
N1 C6 C1 . 107.1(2) no
N1 C6 C5 . 114.0(2) no
C1 C6 C5 . 111.1(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu N1 . 2.017(2) no
Cu N2 . 2.038(2) no
Cu O . 2.649(2) no
N1 C6 . 1.486(3) no
N1 C7 . 1.480(4) no
N2 C1 . 1.489(3) no
N2 C9 3_566 1.490(3) no
C1 C6 . 1.513(4) no