#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005624.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_2005624
loop_
_publ_author_name
'Tahirov, T. H.'
'Lu, T.-H.'
'Liao, F.-L.'
'Wang, S.-L.'
'Chen, B.-H.'
'Chi, T.-Y.'
'Chung, C.-S.'
_publ_section_title
;Aqua(1,5,8,12-tetramethyl-1,4,8,11-tetraazacyclotetradecane-N,N',N'',N''')copper(II)
 Diperchlorate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2687
_journal_page_last               2689
_journal_paper_doi               10.1107/S0108270196007925
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C14 H32 N4 ) (H2 O ) ] (Cl O4)2'
_chemical_formula_sum            'C14 H34 Cl2 Cu N4 O9'
_chemical_formula_weight         536.89
_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                 99.53(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.795(4)
_cell_length_b                   15.347(2)
_cell_length_c                   19.245(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(3)
_cell_measurement_theta_max      16.12
_cell_measurement_theta_min      7.64
_cell_volume                     2270.5(13)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1987)'
_computing_structure_refinement  'NRCVAX (Gabe, Le Page, White & Lee, 1987)'
_computing_structure_solution    NRCVAX
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4305
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        +-0.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.24
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.53(7)
_refine_diff_density_min         -0.30(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.35
_refine_ls_hydrogen_treatment    refB
_refine_ls_number_parameters     368
_refine_ls_number_reflns         3111
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.303
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ(Fₒ)²+0.0016|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.062
_reflns_number_observed          3111
_reflns_number_total             3993
_reflns_observed_criterion       I>=2.5(I)
_cod_data_source_file            hr1024.cif
_cod_data_source_block           hr1024a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F~o~)^2^+0.0016|F~o~|^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s(F~o~)^2^+0.0016|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2271.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2005624
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_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Cu 1 .40813(5) .69984(2) .16085(2) 3.03(1)
Cl(1) 1 .24906(12) .44310(5) .30516(5) 4.59(4)
Cl(2) 1 .02866(14) .36891(6) .06892(5) 4.90(4)
O(W) 1 .1940(4) .5909(2) .1360(2) 5.8(1)
O(1) 1 .2457(4) .3514(2) .2994(2) 6.8(2)
O(2) 0.8 .1100(5) .4800(3) .2543(2) 7.0(2)
O(2') 0.2 .1007(19) .4797(11) .3023(17) 13(2)
O(3) 0.8 .2192(7) .4631(3) .3732(2) 8.9(3)
O(3') 0.2 .365(3) .4839(12) .3652(9) 8.3(10)
O(4) 0.8 .4043(5) .4738(3) .2910(3) 9.6(3)
O(4') 0.2 .338(2) .4785(8) .2446(8) 5.7(7)
O(5) 0.8 -.0065(6) .3530(3) -.0055(2) 7.3(2)
O(5') 0.2 -.008(4) .4294(18) .0188(15) 17(2)
O(6) 0.8 -.0821(6) .4311(4) .0885(3) 10.7(3)
O(6') 0.2 -.084(5) .3665(18) .1110(17) 17(2)
O(7) 0.8 .2054(6) .3976(3) .0880(3) 8.28(4)
O(7') 0.2 .173(3) .3587(13) .1049(12) 12.3(13)
O(8) 0.8 .0104(10) .2910(4) .1020(3) 12.4(4)
O(8') 0.2 .007(4) .3000(12) .0284(14) 12.8(14)
N(1) 1 .3101(3) .7566(2) .2417(1) 3.6(1)
N(2) 1 .5671(4) .6194(2) .2263(2) 3.9(1)
N(3) 1 .5530(4) .6696(2) .0855(2) 4.4(1)
N(4) 1 .2503(5) .7792(2) .0942(2) 5.0(1)
C(1) 1 .4516(5) .7822(3) .3005(2) 4.7(2)
C(2) 1 .5591(6) .7067(3) .3332(2) 5.0(2)
C(3) 1 .6773(5) .6625(2) .2880(2) 4.3(2)
C(4) 1 .7958(6) .5977(3) .3339(3) 6.5(2)
C(5) 1 .6669(6) .5697(3) .1794(2) 5.8(2)
C(6) 1 .7133(6) .6309(3) .1248(3) 5.9(2)
C(7) 1 .4694(7) .6089(3) .0315(2) 6.6(2)
C(8) 1 .6023(6) .7511(3) .0496(2) 5.5(2)
C(9) 1 .4494(8) .8027(3) .0110(2) 6.6(3)
C(10) 1 .3368(6) .8460(3) .0580(2) 6.0(2)
C(11) 1 .2041(9) .9049(4) .0113(3) 9.5(3)
C(12) 1 .1257(6) .8165(3) .1380(2) 5.8(2)
C(13) 1 .2247(5) .8376(3) .2115(2) 5.4(2)
C(14) 1 .1824(5) .7007(2) .2701(2) 4.9(2)
H(W1) 1 .131 .575 .095 6.5(10)
H(W2) 1 .173 .547 .169 9.3(13)
H(N2) 1 .479 .575 .247 5.8(9)
H(N4) 1 .180 .736 .055 8.4(11)
H(1) 1 .538 .828 .280 5.5(9)
H(2) 1 .394 .816 .341 7.5(12)
H(3) 1 .472 .657 .348 4.4(7)
H(4) 1 .642 .729 .382 8.9(13)
H(5) 1 .759 .712 .269 4.2(8)
H(6) 1 .714 .551 .353 5.5(9)
H(7) 1 .882 .566 .305 8.3(12)
H(8) 1 .863 .636 .376 7.8(11)
H(9) 1 .586 .518 .152 4.6(8)
H(10) 1 .783 .542 .209 9.2(13)
H(11) 1 .784 .597 .090 6.8(10)
H(12) 1 .795 .682 .152 8.9(14)
H(13) 1 .542 .603 .000 6.9(10)
H(14) 1 .348 .637 .002 6.8(10)
H(15) 1 .446 .552 .060 9.6(14)
H(16) 1 .675 .793 .089 5.9(10)
H(17) 1 .687 .732 .012 6.8(10)
H(18) 1 .500 .851 -.021 7.8(11)
H(19) 1 .369 .757 -.025 4.3(7)
H(20) 1 .418 .887 .096 7.7(11)
H(21) 1 .264 .951 -.018 10.8(16)
H(22) 1 .147 .944 .039 13.2(18)
H(23) 1 .115 .862 -.024 18.5(26)
H(24) 1 .063 .874 .114 7.4(11)
H(25) 1 .026 .767 .143 5.9(9)
H(26) 1 .135 .861 .244 7.8(11)
H(27) 1 .321 .887 .207 5.8(9)
H(28) 1 .072 .695 .227 7.7(12)
H(29) 1 .238 .649 .288 5.0(8)
H(30) 1 .147 .731 .311 3.7(7)
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(W) Cu N(1) 96.60(10) yes
O(W) Cu N(2) 91.90(10) yes
O(W) Cu N(3) 98.80(10) yes
O(W) Cu N(4) 87.90(10) yes
N(1) Cu N(2) 93.10(10) yes
N(1) Cu N(3) 164.60(10) yes
N(1) Cu N(4) 87.80(10) yes
N(2) Cu N(3) 87.10(10) yes
N(2) Cu N(4) 179.10(10) yes
N(3) Cu N(4) 92.10(10) yes
Cu N(1) C(1) 111.5(2) yes
Cu N(1) C(13) 105.0(2) yes
Cu N(1) C(14) 113.1(2) yes
C(1) N(1) C(13) 107.7(3) yes
C(1) N(1) C(14) 109.2(3) yes
C(13) N(1) C(14) 110.1(3) yes
Cu N(2) C(3) 115.7(2) yes
Cu N(2) C(5) 105.1(2) yes
C(3) N(2) C(5) 114.6(3) yes
Cu N(3) C(6) 104.5(2) yes
Cu N(3) C(7) 114.6(3) yes
Cu N(3) C(8) 110.5(2) yes
C(6) N(3) C(7) 110.3(3) yes
C(6) N(3) C(8) 108.1(3) yes
C(7) N(3) C(8) 108.6(3) yes
Cu N(4) C(10) 116.2(3) yes
Cu N(4) C(12) 104.7(2) yes
C(10) N(4) C(12) 113.0(3) yes
N(1) C(1) C(2) 113.8(3) yes
C(1) C(2) C(3) 116.8(3) yes
N(2) C(3) C(2) 109.0(3) yes
N(2) C(3) C(4) 112.4(3) yes
C(2) C(3) C(4) 108.8(3) yes
N(2) C(5) C(6) 108.3(3) yes
N(3) C(6) C(5) 109.3(3) yes
N(3) C(8) C(9) 114.7(4) yes
C(8) C(9) C(10) 115.0(3) yes
N(4) C(10) C(9) 109.5(4) yes
N(4) C(10) C(11) 111.7(4) yes
C(9) C(10) C(11) 108.0(4) yes
N(4) C(12) C(13) 109.0(3) yes
N(1) C(13) C(12) 108.1(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(W) 2.355(3) yes
Cu N(1) 2.039(3) yes
Cu N(2) 2.031(3) yes
Cu N(3) 2.034(3) yes
Cu N(4) 2.030(3) yes
N(1) C(1) 1.496(5) yes
N(1) C(13) 1.483(5) yes
N(1) C(14) 1.484(4) yes
N(2) C(3) 1.500(5) yes
N(2) C(5) 1.495(5) yes
N(3) C(6) 1.474(6) yes
N(3) C(7) 1.466(5) yes
N(3) C(8) 1.508(5) yes
N(4) C(10) 1.465(6) yes
N(4) C(12) 1.502(5) yes
C(1) C(2) 1.506(6) yes
C(2) C(3) 1.526(6) yes
C(3) C(4) 1.534(6) yes
C(5) C(6) 1.498(6) yes
C(8) C(9) 1.518(7) yes
C(9) C(10) 1.514(7) yes
C(10) C(11) 1.544(7) yes
C(12) C(13) 1.529(7) yes
