#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003804.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003804
_journal_name_full   'Acta Crystallographica'
_journal_year        1995
_journal_volume     C51
_journal_page_first     1522
_journal_page_last     1524
_publ_section_title
;
Synthesis and Structure of a Tetracopper(II) Complex of a Pyrrole-Containing
Unsymmetrical Binucleating Ligand: [Cu~2~L(NCS)~2~]~2~
;
_chemical_formula_sum     'C50 H58 Cu4 N18 S4'
_chemical_formula_weight     1293.54
_symmetry_cell_setting     Triclinic
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, -y, -z'
_symmetry_space_group_name_H-M     'P-1'
_cell_length_a     10.527(3)
_cell_length_b     12.163(3)
_cell_length_c     12.653(5)
_cell_angle_alpha     107.36(3)
_cell_angle_beta     104.31(3)
_cell_angle_gamma     108.60(2)
_cell_volume     1356.5(7)
_cell_formula_units_Z     1
_exptl_crystal_density_diffrn     1.583
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     ?
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_cell_measurement_reflns_used     30
_cell_measurement_theta_min     4
_cell_measurement_theta_max     13
_exptl_absorpt_coefficient_mu     1.755
_cell_measurement_temperature     133
_exptl_crystal_description     block
_exptl_crystal_size_max     0.60
_exptl_crystal_size_mid     0.38
_exptl_crystal_size_min     0.12
_exptl_crystal_colour     green
_chemical_compound_source     ?
_diffrn_measurement_device     'Siemens P4 four circle'
_diffrn_measurement_method     '\w scans'
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_correction_T_min     0.691
_exptl_absorpt_correction_T_max     0.991
_diffrn_reflns_number     4809
_reflns_number_total     4533
_reflns_number_observed     3244
_reflns_observed_criterion     >2sigma(I)
_diffrn_reflns_av_R_equivalents     0.0384
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_limit_h_min     0
_diffrn_reflns_limit_h_max     12
_diffrn_reflns_limit_k_min     -13
_diffrn_reflns_limit_k_max     12
_diffrn_reflns_limit_l_min     -15
_diffrn_reflns_limit_l_max     14
_diffrn_standards_number     3
_diffrn_standards_interval_count     97
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     'negligible'
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_R_factor_obs     0.0450
_refine_ls_wR_factor_obs     0.0838
_refine_ls_wR_factor_all     0.0966
_refine_ls_goodness_of_fit_obs     1.103
_refine_ls_goodness_of_fit_all     1.052
_refine_ls_number_reflns     4531
_refine_ls_number_parameters     343
_refine_ls_hydrogen_treatment
;H atoms riding; U~iso~ = 1.2 x atom to which H atom is
attached
;
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(Fo^2^) + (0.0390P)^2^ + 0.4546P]
where P = (Fo^2^ + 2Fc^2^)/3
;
_refine_ls_shift/esd_max     0.000
_refine_diff_density_max     0.456
_refine_diff_density_min     -0.424
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_source
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016
'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000
'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.0033
'S' 'S' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.1234
'Cu' 'Cu' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.3201 1.2651
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Cu1 1 0.04992(6) 0.40451(5) 0.08913(5) 0.0224(2)
    Cu2 1 0.35027(6) 0.23857(5) 0.34829(5) 0.0243(2)
    N1 1 0.0131(4) 0.3035(3) 0.2145(3) 0.0209(8)
    C1 1 0.0232(5) 0.1981(4) 0.2191(4) 0.0212(10)
    C2 1 -0.0188(5) 0.1481(5) 0.2954(5) 0.0318(12)
    H2 1 -0.0123(5) 0.0719(5) 0.2950(5) 0.038
    C3 1 -0.0707(6) 0.2101(5) 0.3729(5) 0.0412(14)
    H3 1 -0.0974(6) 0.1790(5) 0.4283(5) 0.049
    C4 1 -0.0824(5) 0.3176(5) 0.3675(4) 0.0317(12)
    H4 1 -0.1182(5) 0.3618(5) 0.4193(4) 0.038
    C5 1 -0.0421(5) 0.3612(4) 0.2866(4) 0.0237(11)
    C6 1 -0.0582(5) 0.4758(4) 0.2744(4) 0.0261(11)
    H6A 1 -0.1566(5) 0.4492(4) 0.2169(4) 0.031
    H6B 1 -0.0460(5) 0.5360(4) 0.3527(4) 0.031
    N2 1 0.0504(4) 0.5395(4) 0.2323(3) 0.0254(9)
    H2A 1 0.0179(4) 0.5915(4) 0.2034(3) 0.030
    C7 1 0.1895(5) 0.6254(4) 0.3364(4) 0.0297(12)
    H7A 1 0.2126(5) 0.5775(4) 0.3835(4) 0.036
    H7B 1 0.1765(5) 0.6965(4) 0.3884(4) 0.036
    C8 1 0.3158(5) 0.6796(4) 0.3030(4) 0.0282(11)
    H8A 1 0.3951(5) 0.7524(4) 0.3748(4) 0.034
    H8B 1 0.2859(5) 0.7122(4) 0.2427(4) 0.034
    C9 1 0.3728(5) 0.5841(4) 0.2531(4) 0.0280(11)
    H9A 1 0.4627(5) 0.6281(4) 0.2427(4) 0.034
    H9B 1 0.3965(5) 0.5464(4) 0.3104(4) 0.034
    N3 1 0.2662(4) 0.4835(3) 0.1386(3) 0.0231(9)
    C10 1 0.3060(5) 0.4456(4) 0.0513(4) 0.0264(11)
    H10 1 0.4047(5) 0.4816(4) 0.0608(4) 0.032
    C11 1 0.1994(5) 0.3492(5) -0.0586(4) 0.0257(11)
    C12 1 0.1950(6) 0.2855(5) -0.1711(4) 0.0330(12)
    H12 1 0.2747(6) 0.2989(5) -0.1959(4) 0.040
    C13 1 0.0530(6) 0.1987(5) -0.2405(4) 0.0334(12)
    H13 1 0.0165(6) 0.1416(5) -0.3221(4) 0.040
    C14 1 -0.0262(5) 0.2108(4) -0.1681(4) 0.0294(12)
    H14 1 -0.1272(5) 0.1621(4) -0.1924(4) 0.035
    N4 1 0.0627(4) 0.3029(3) -0.0573(3) 0.0237(9)
    C15 1 0.0886(5) 0.1399(4) 0.1368(4) 0.0251(11)
    H15A 1 0.0736(5) 0.0542(4) 0.1337(4) 0.030
    H15B 1 0.0390(5) 0.1303(4) 0.0550(4) 0.030
    N5 1 0.2451(4) 0.2198(4) 0.1783(3) 0.0228(9)
    H5 1 0.2535(4) 0.3007(4) 0.1864(3) 0.027
    C16 1 0.3026(6) 0.1776(5) 0.0851(4) 0.0305(12)
    H16A 1 0.3968(6) 0.2469(5) 0.1043(4) 0.037
    H16B 1 0.2354(6) 0.1637(5) 0.0072(4) 0.037
    C17 1 0.3235(6) 0.0574(5) 0.0719(4) 0.0309(12)
    H17A 1 0.3478(6) 0.0304(5) 0.0005(4) 0.037
    H17B 1 0.2307(6) -0.0107(5) 0.0575(4) 0.037
    C18 1 0.4404(5) 0.0707(5) 0.1790(4) 0.0309(12)
    H18A 1 0.4542(5) -0.0087(5) 0.1607(4) 0.037
    H18B 1 0.5331(5) 0.1412(5) 0.1966(4) 0.037
    N6 1 0.4001(4) 0.0963(4) 0.2823(3) 0.0261(9)
    C19 1 0.3898(5) 0.0244(4) 0.3384(4) 0.0269(11)
    H19 1 0.4111(5) -0.0473(4) 0.3149(4) 0.032
    C20 1 0.3458(5) 0.0541(4) 0.4364(4) 0.0264(11)
    C21 1 0.3170(5) 0.0016(5) 0.5152(5) 0.0350(13)
    H21 1 0.3250(5) -0.0732(5) 0.5181(5) 0.042
    C22 1 0.2739(5) 0.0789(5) 0.5896(4) 0.0346(13)
    H22 1 0.2464(5) 0.0672(5) 0.6529(4) 0.042
    C23 1 0.2789(5) 0.1763(5) 0.5530(4) 0.0324(12)
    H23 1 0.2551(5) 0.2436(5) 0.5885(4) 0.039
    N7 1 0.3219(4) 0.1624(4) 0.4610(3) 0.0257(9)
    N30 1 -0.1599(5) 0.3470(4) 0.0072(4) 0.0337(10)
    C30 1 -0.2832(6) 0.3058(5) -0.0193(4) 0.0290(12)
    S30 1 -0.45692(15) 0.25082(14) -0.05797(14) 0.0437(4)
    N40 1 0.3253(4) 0.3880(4) 0.4332(3) 0.0256(9)
    C40 1 0.3500(4) 0.4751(4) 0.5170(4) 0.0214(10)
    S40 1 0.38416(14) 0.59966(13) 0.63359(12) 0.0404(4)
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_12
    _atom_site_aniso_U_13
    _atom_site_aniso_U_22
    _atom_site_aniso_U_23
    _atom_site_aniso_U_33
    Cu1 0.0202(3) 0.0108(3) 0.0063(3) 0.0234(3) 0.0066(3) 0.0218(3)
    Cu2 0.0289(3) 0.0161(3) 0.0092(3) 0.0216(3) 0.0041(3) 0.0227(3)
    N1 0.014(2) 0.007(2) 0.003(2) 0.022(2) 0.009(2) 0.022(2)
    C1 0.013(2) 0.002(2) 0.001(2) 0.018(2) 0.004(2) 0.022(2)
    C2 0.028(3) 0.007(2) 0.013(3) 0.019(3) 0.014(2) 0.046(3)
    C3 0.051(4) 0.031(3) 0.036(3) 0.052(4) 0.037(3) 0.052(4)
    C4 0.036(3) 0.021(3) 0.025(3) 0.038(3) 0.017(3) 0.035(3)
    C5 0.019(2) 0.011(2) 0.012(2) 0.026(3) 0.010(2) 0.029(3)
    C6 0.024(3) 0.017(2) 0.013(2) 0.029(3) 0.007(2) 0.029(3)
    N2 0.029(2) 0.015(2) 0.013(2) 0.023(2) 0.010(2) 0.029(2)
    C7 0.037(3) 0.014(2) 0.009(2) 0.023(3) 0.003(2) 0.023(3)
    C8 0.031(3) 0.006(2) 0.006(2) 0.020(2) 0.006(2) 0.025(3)
    C9 0.021(3) 0.007(2) 0.002(2) 0.026(3) 0.007(2) 0.026(3)
    N3 0.022(2) 0.008(2) 0.006(2) 0.019(2) 0.007(2) 0.025(2)
    C10 0.021(3) 0.012(2) 0.011(2) 0.029(3) 0.012(2) 0.031(3)
    C11 0.027(3) 0.015(2) 0.014(2) 0.029(3) 0.014(2) 0.029(3)
    C12 0.039(3) 0.024(3) 0.021(3) 0.039(3) 0.017(3) 0.034(3)
    C13 0.048(3) 0.022(3) 0.009(3) 0.027(3) 0.004(2) 0.024(3)
    C14 0.031(3) 0.012(2) 0.008(2) 0.021(3) 0.010(2) 0.034(3)
    N4 0.026(2) 0.013(2) 0.005(2) 0.022(2) 0.004(2) 0.020(2)
    C15 0.024(3) 0.008(2) 0.000(2) 0.016(2) 0.001(2) 0.024(3)
    N5 0.024(2) 0.010(2) 0.012(2) 0.019(2) 0.006(2) 0.025(2)
    C16 0.037(3) 0.019(3) 0.019(2) 0.030(3) 0.010(2) 0.030(3)
    C17 0.042(3) 0.019(3) 0.020(2) 0.030(3) 0.006(2) 0.025(3)
    C18 0.032(3) 0.018(2) 0.016(2) 0.026(3) 0.005(2) 0.036(3)
    N6 0.026(2) 0.013(2) 0.003(2) 0.020(2) 0.002(2) 0.025(2)
    C19 0.019(3) 0.006(2) 0.001(2) 0.014(2) 0.000(2) 0.033(3)
    C20 0.024(3) 0.008(2) 0.002(2) 0.017(2) 0.005(2) 0.029(3)
    C21 0.035(3) 0.008(2) 0.006(3) 0.021(3) 0.013(2) 0.040(3)
    C22 0.036(3) 0.006(2) 0.007(2) 0.029(3) 0.008(2) 0.026(3)
    C23 0.029(3) 0.015(2) 0.009(2) 0.035(3) 0.010(2) 0.031(3)
    N7 0.029(2) 0.014(2) 0.009(2) 0.024(2) 0.007(2) 0.024(2)
    N30 0.027(3) 0.017(2) 0.004(2) 0.037(3) 0.005(2) 0.030(2)
    C30 0.041(3) 0.023(3) 0.015(2) 0.031(3) 0.013(2) 0.024(3)
    S30 0.0283(8) 0.0166(7) 0.0254(7) 0.0420(8) 0.0248(8) 0.0682(11)
    N40 0.021(2) 0.010(2) 0.008(2) 0.022(2) 0.004(2) 0.028(2)
    C40 0.010(2) 0.006(2) 0.010(2) 0.021(3) 0.009(2) 0.033(3)
    S40 0.0271(7) 0.0100(6) 0.0157(6) 0.0339(8) -0.0087(6) 0.0409(8)