#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/09/2200993.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_2200993
loop_
_publ_author_name
'Yoon, Doo-Cheon'
'Oh, Chang-Eon'
'Lee, Uk'
_publ_section_title
'[μ-N,N,N',N'-Tetrakis(2-pyridylmethyl)-1,2-ethanediamine]bis[dichlorocopper(II)]'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m113
_journal_page_last               m115
_journal_paper_doi               10.1107/S1600536802002866
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '[Cu2 Cl4 (C26 H28 N6)]'
_chemical_formula_moiety         'C26 H28 Cl4 Cu2 N6'
_chemical_formula_sum            'C26 H28 Cl4 Cu2 N6'
_chemical_formula_weight         693.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1130(10)
_cell_length_b                   20.926(2)
_cell_length_c                   10.6378(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      10.9
_cell_measurement_theta_min      9.6
_cell_volume                     2919.0(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL97-2 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97-2 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Stoe STADI4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0789
_diffrn_reflns_av_sigmaI/netI    .0434
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3548
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.4
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.851
_exptl_absorpt_correction_T_max  .824
_exptl_absorpt_correction_T_min  .665
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(Stoe & Cie, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .22
_refine_diff_density_max         .79
_refine_diff_density_min         -.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3324
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          .0992
_refine_ls_R_factor_gt           .0567
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0328P)²+10.1201P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1117
_refine_ls_wR_factor_ref         .1359
_reflns_number_gt                2303
_reflns_number_total             3324
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww6004.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2919.1(4)
_cod_original_sg_symbol_Hall     -p_2ac_2ab
_cod_database_code               2200993
_cod_database_fobs_code          2200993
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cu .26364(4) .07289(3) .11319(6) .03140(18) Uani d . 1 . . Cu
Cl1 .11411(10) .10097(8) .02276(14) .0462(4) Uani d . 1 . . Cl
Cl2 .24750(10) .10513(8) .33645(13) .0478(4) Uani d . 1 . . Cl
N1 .2290(3) -.0194(2) .1416(4) .0327(10) Uani d . 1 . . N
N2 .4110(3) .0356(2) .1274(4) .0283(9) Uani d . 1 . . N
N3 .3451(3) .1502(2) .0595(4) .0379(10) Uani d . 1 . . N
C1 .1404(4) -.0489(3) .1165(5) .0388(12) Uani d . 1 . . C
H1 .0872 -.0253 .0821 .047 Uiso calc R 1 . . H
C2 .1256(5) -.1129(3) .1398(6) .0499(15) Uani d . 1 . . C
H2 .0627 -.1318 .1241 .060 Uiso calc R 1 . . H
C3 .2043(5) -.1481(3) .1860(6) .0517(16) Uani d . 1 . . C
H3 .1963 -.1917 .2003 .062 Uiso calc R 1 . . H
C4 .2958(5) -.1187(3) .2115(6) .0475(15) Uani d . 1 . . C
H4 .3504 -.1421 .2431 .057 Uiso calc R 1 . . H
C5 .3058(4) -.0541(3) .1897(5) .0345(12) Uani d . 1 . . C
C6 .4447(4) .1471(3) .0930(6) .0402(13) Uani d . 1 . . C
C7 .5138(5) .1933(3) .0561(8) .063(2) Uani d . 1 . . C
H7 .5822 .1898 .0780 .076 Uiso calc R 1 . . H
C8 .4801(6) .2440(4) -.0129(9) .074(2) Uani d . 1 . . C
H8 .5253 .2760 -.0370 .089 Uiso calc R 1 . . H
C9 .3793(6) .2477(3) -.0467(7) .0626(18) Uani d . 1 . . C
H9 .3556 .2819 -.0941 .075 Uiso calc R 1 . . H
C10 .3141(5) .2002(3) -.0096(6) .0501(15) Uani d . 1 . . C
H10 .2459 .2027 -.0331 .060 Uiso calc R 1 . . H
C11 .4000(4) -.0166(3) .2199(5) .0358(12) Uani d . 1 . . C
H11A .3951 .0010 .3040 .043 Uiso calc R 1 . . H
H11B .4593 -.0443 .2166 .043 Uiso calc R 1 . . H
C12 .4716(4) .0906(3) .1722(5) .0381(13) Uani d . 1 . . C
H12A .5439 .0813 .1649 .046 Uiso calc R 1 . . H
H12B .4563 .0993 .2597 .046 Uiso calc R 1 . . H
C13 .4447(3) .0120(2) .0013(5) .0302(11) Uani d . 1 . . C
H13A .4376 .0463 -.0593 .036 Uiso calc R 1 . . H
H13B .4000 -.0225 -.0247 .036 Uiso calc R 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Cu N3 . . 158.8(2) yes
N1 Cu N2 . . 80.7(2) yes
N3 Cu N2 . . 80.3(2) yes
N1 Cu Cl1 . . 96.80(10) yes
N3 Cu Cl1 . . 97.50(10) yes
N2 Cu Cl1 . . 158.40(10) yes
N1 Cu Cl2 . . 95.60(10) yes
N3 Cu Cl2 . . 95.60(10) yes
N2 Cu Cl2 . . 96.40(10) yes
Cl1 Cu Cl2 . . 105.24(6) yes
C5 N1 C1 . . 118.4(5) ?
C5 N1 Cu . . 114.1(3) ?
C1 N1 Cu . . 127.5(4) ?
C11 N2 C12 . . 114.4(4) ?
C11 N2 C13 . . 112.4(4) ?
C12 N2 C13 . . 112.8(4) ?
C11 N2 Cu . . 103.6(3) ?
C12 N2 Cu . . 103.3(3) ?
C13 N2 Cu . . 109.4(3) ?
C10 N3 C6 . . 118.2(5) ?
C10 N3 Cu . . 128.3(4) ?
C6 N3 Cu . . 113.4(4) ?
N1 C1 C2 . . 122.3(5) ?
N1 C1 H1 . . 118.9 ?
C2 C1 H1 . . 118.9 ?
C3 C2 C1 . . 119.1(6) ?
C3 C2 H2 . . 120.4 ?
C1 C2 H2 . . 120.4 ?
C2 C3 C4 . . 119.3(6) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C3 C4 C5 . . 119.3(6) ?
C3 C4 H4 . . 120.4 ?
C5 C4 H4 . . 120.4 ?
N1 C5 C4 . . 121.6(5) ?
N1 C5 C11 . . 114.6(5) ?
C4 C5 C11 . . 123.8(5) ?
N3 C6 C7 . . 121.6(6) ?
N3 C6 C12 . . 114.4(5) ?
C7 C6 C12 . . 124.0(5) ?
C8 C7 C6 . . 119.0(6) ?
C8 C7 H7 . . 120.5 ?
C6 C7 H7 . . 120.5 ?
C7 C8 C9 . . 119.7(7) ?
C7 C8 H8 . . 120.1 ?
C9 C8 H8 . . 120.1 ?
C10 C9 C8 . . 119.1(7) ?
C10 C9 H9 . . 120.5 ?
C8 C9 H9 . . 120.5 ?
N3 C10 C9 . . 122.3(6) ?
N3 C10 H10 . . 118.8 ?
C9 C10 H10 . . 118.8 ?
N2 C11 C5 . . 108.9(4) ?
N2 C11 H11A . . 109.9 ?
C5 C11 H11A . . 109.9 ?
N2 C11 H11B . . 109.9 ?
C5 C11 H11B . . 109.9 ?
H11A C11 H11B . . 108.3 ?
N2 C12 C6 . . 107.9(4) ?
N2 C12 H12A . . 110.1 ?
C6 C12 H12A . . 110.1 ?
N2 C12 H12B . . 110.1 ?
C6 C12 H12B . . 110.1 ?
H12A C12 H12B . . 108.4 ?
N2 C13 C13 . 5_655 113.8(5) ?
N2 C13 H13A . . 108.8 ?
C13 C13 H13A 5_655 . 108.8 ?
N2 C13 H13B . . 108.8 ?
C13 C13 H13B 5_655 . 108.8 ?
H13A C13 H13B . . 107.7 ?
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 . 2.006(4) yes
Cu N3 . 2.020(5) yes
Cu N2 . 2.089(4) yes
Cu Cl1 . 2.2620(10) yes
Cu Cl2 . 2.4780(10) yes
Cu Cu 5 7.9320(10) ?
N1 C5 . 1.342(6) ?
N1 C1 . 1.344(6) ?
N2 C11 . 1.477(6) ?
N2 C12 . 1.478(6) ?
N2 C13 . 1.497(6) ?
N3 C10 . 1.342(7) ?
N3 C6 . 1.356(7) ?
C1 C2 . 1.375(8) ?
C1 H1 . .9300 ?
C2 C3 . 1.359(9) ?
C2 H2 . .9300 ?
C3 C4 . 1.377(8) ?
C3 H3 . .9300 ?
C4 C5 . 1.378(8) ?
C4 H4 . .9300 ?
C5 C11 . 1.499(7) ?
C6 C7 . 1.381(8) ?
C6 C12 . 1.494(8) ?
C7 C8 . 1.365(10) ?
C7 H7 . .9300 ?
C8 C9 . 1.372(10) ?
C8 H8 . .9300 ?
C9 C10 . 1.369(9) ?
C9 H9 . .9300 ?
C10 H10 . .9300 ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C13 5_655 1.534(9) ?
C13 H13A . .9700 ?
C13 H13B . .9700 ?
