#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004775.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_2004775
loop_
_publ_author_name
'Wang, A.'
'Lee, T.-J.'
'Chi, T.-Y.'
'Liao, F.-L.'
'Liu, G.-S.'
'Chung, C.-S.'
_publ_section_title
Diperchlorato[(1RS,4RS,5SR,7RS,8SR,11SR,12RS,14SR)-(5,7,12,14-tetramethyl-1,4,8,11-tetraazacyclotetradecane)]copper(II)
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              806
_journal_page_last               807
_journal_paper_doi               10.1107/S0108270195012704
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C14 H32 N4) (Cl O4)2]'
_chemical_formula_moiety         'C14 H32 Cl2 Cu1 N4 O8'
_chemical_formula_sum            'C14 H32 Cl2 Cu N4 O8'
_chemical_formula_weight         518.9
_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           'SHELXTL/PC (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 112.75(1)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.678(3)
_cell_length_b                   16.152(2)
_cell_length_c                   8.421(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      17.27
_cell_measurement_theta_min      7.65
_cell_volume                     1088.5(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976); SHELXTL/PC'
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1991)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5197
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.07
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       bulk
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.01
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2074
_refine_ls_R_factor_obs          0.0492
_refine_ls_shift/esd_max         0.017
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0510
_reflns_number_observed          2074
_reflns_number_total             2492
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            kh1042.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1088.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C14 H32 Cl2 Cu1 N4 O8'
_cod_database_code               2004775
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+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_U_iso_or_equiv
Cu(1) .5 .5 0 .032(1)
Cl(1) .2686(2) .4615(1) .2687(2) .069(1)
N(1) .3414(4) .4321(2) -.1975(4) .040(1)
N(2) .6776(4) .4103(2) .0786(4) .041(1)
O(1) .3929(5) .4378(2) .2149(5) .082(2)
O(2) .2487(9) .5484(3) .2494(9) .152(4)
O(3) .2706(10) .4355(4) .4154(7) .164(4)
O(4) .1158(6) .4237(4) .1394(9) .140(3)
C(1) .3287(6) .3419(3) -.1653(6) .054(2)
C(2) .4983(7) .3029(3) -.1128(6) .060(2)
C(3) .6236(6) .3226(2) .0660(6) .052(2)
C(4) .1777(5) .4748(3) -.2565(5) .054(2)
C(5) .2019(8) .3000(4) -.3258(8) .092(3)
C(6) .7742(8) .2634(3) .1149(9) .089(3)
C(7) .7903(5) .4337(3) .2536(5) .055(2)
H(1) .3761 .4365 -.2946 .080
H(2) .7365 .4152 .0108 .080
H(1A) .2807 .3401 -.0789 .080
H(2A) .5355 .3162 -.2128 .080
H(2B) .4760 .2447 -.1158 .080
H(3A) .5609 .3194 .1422 .080
H(4A) .1278 .4625 -.1749 .080
H(4B) .1059 .4561 -.3717 .080
H(5A) .2434 .3022 -.4185 .080
H(5B) .1984 .2431 -.2967 .080
H(5C) .0755 .3087 -.3381 .080
H(6A) .8314 .2758 .0635 .080
H(6B) .7230 .2127 .0957 .080
H(6C) .8364 .2620 .2596 .080
H(7A) .7464 .4250 .3373 .080
H(7B) .8952 .4037 .2856 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N(1) Cu(1) N(2) . . 94.00(10) yes
N(1) Cu(1) N(1) . 2_665 180.00(10) no
N(2) Cu(1) N(1) . 2_665 86.00(10) yes
N(1) Cu(1) N(2) . 2_665 86.00(10) no
N(2) Cu(1) N(2) . 2_665 180.00(10) no
N(1) Cu(1) N(2) 2_665 2_665 94.00(10) no
O(1) Cl(1) O(2) . . 108.3(4) yes
O(1) Cl(1) O(3) . . 120.0(4) yes
O(2) Cl(1) O(3) . . 112.7(5) yes
O(1) Cl(1) O(4) . . 103.6(3) yes
O(2) Cl(1) O(4) . . 106.8(3) yes
O(3) Cl(1) O(4) . . 104.2(4) yes
Cu(1) N(1) C(1) . . 117.0(2) yes
Cu(1) N(1) C(4) . . 106.4(2) yes
C(1) N(1) C(4) . . 112.7(3) yes
Cu(1) N(2) C(3) . . 118.6(3) yes
Cu(1) N(2) C(7) . . 105.7(3) yes
C(3) N(2) C(7) . . 112.8(3) yes
N(1) C(1) C(2) . . 109.2(4) yes
N(1) C(1) C(5) . . 110.4(4) yes
C(2) C(1) C(5) . . 111.3(4) yes
C(1) C(2) C(3) . . 116.8(4) yes
N(2) C(3) C(2) . . 111.0(3) yes
N(2) C(3) C(6) . . 111.3(4) yes
C(2) C(3) C(6) . . 110.1(4) yes
N(1) C(4) C(7) . 2_665 107.8(3) yes
N(2) C(7) C(4) . 2_665 108.4(3) yes
Cu(1) O(1) Cl(1) . . 132.4(2) yes
N(1) Cu(1) O(1) . . 92.90(10) yes
N(2) Cu(1) O(1) . . 85.80(10) yes
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(1) N(1) . 2.023(3) yes
Cu(1) N(2) . 2.030(3) yes
Cu(1) N(1) 2_665 2.023(3) no
Cu(1) N(2) 2_665 2.030(3) no
Cl(1) O(1) . 1.376(5) yes
Cl(1) O(2) . 1.416(5) yes
Cl(1) O(3) . 1.298(7) yes
Cl(1) O(4) . 1.484(5) yes
N(1) C(1) . 1.495(5) yes
N(1) C(4) . 1.481(5) yes
N(2) C(3) . 1.482(5) yes
N(2) C(7) . 1.469(5) yes
C(1) C(2) . 1.501(7) yes
C(1) C(5) . 1.531(7) yes
C(2) C(3) . 1.511(6) yes
C(3) C(6) . 1.542(8) yes
C(4) C(7) 2_665 1.502(7) yes
C(7) C(4) 2_665 1.502(7) no
Cu(1) O(1) . 2.539(2) yes
