#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000320.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_4000320
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm034301u
_journal_year                    2003
_chemical_formula_sum            'C20 H26 Cl4.5 Cu2.5 N2 O2'
_chemical_formula_weight         644.80
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 106.300(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.368(9)
_cell_length_b                   15.817(8)
_cell_length_c                   9.204(4)
_cell_measurement_temperature    296(2)
_cell_volume                     2427(2)
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.1579
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11236
_diffrn_reflns_theta_max         33.39
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    2.695
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.532
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6213
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.532
_refine_ls_R_factor_all          0.1642
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1223P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1617
_reflns_number_gt                1964
_reflns_number_total             6213
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C20 H26 Cl4.50 Cu2.50 N2 O2'
_cod_database_code               4000320
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu3 Cu 0.42616(5) 0.32969(7) 0.51885(10) 0.0659(3) Uani 1 1 d . . .
Cu2 Cu 0.54892(7) 0.45580(9) 0.71661(12) 0.0879(4) Uani 1 1 d . . .
Cu1 Cu 0.48400(18) 0.5795(3) 1.0316(3) 0.1198(12) Uani 0.50 1 d P . .
Cl6 Cl 0.5000 0.21031(18) 0.5000 0.0616(7) Uani 1 2 d S . .
Cl5 Cl 0.5000 0.54027(19) 0.5000 0.0614(7) Uani 1 2 d S . .
Cl4 Cl 0.45337(9) 0.36410(14) 0.76583(19) 0.0625(5) Uani 1 1 d . . .
Cl3 Cl 0.33466(10) 0.38615(16) 0.3270(2) 0.0708(6) Uani 1 1 d . . .
Cl2B Cl 0.5856(4) 0.5455(7) 0.9376(8) 0.111(3) Uani 0.50 1 d P . .
Cl2A Cl 0.6224(3) 0.5107(5) 0.9495(7) 0.0779(17) Uani 0.50 1 d P . .
Cl1 Cl 0.4693(5) -0.2846(6) 1.1238(15) 0.200(5) Uani 0.50 1 d P . .
N2 N 0.1750(5) 0.0749(6) 0.4530(8) 0.096(3) Uani 1 1 d . . .
H2B H 0.1333 0.0527 0.4818 0.116 Uiso 1 1 calc R . .
C20 C 0.2398(4) 0.1024(6) 0.5922(8) 0.070(2) Uani 1 1 d . . .
H20A H 0.2694 0.0515 0.6359 0.084 Uiso 1 1 calc R . .
O1 O 0.1462(5) 0.2047(6) 0.6507(10) 0.125(3) Uani 1 1 d . . .
H1A H 0.1091 0.1851 0.5834 0.187 Uiso 1 1 calc R . .
C19 C 0.2891(7) 0.0397(9) 0.3530(10) 0.100(4) Uani 1 1 d . . .
H19A H 0.2867 0.0283 0.2472 0.120 Uiso 1 1 calc R . .
C18 C 0.2992(5) 0.1595(7) 0.5366(9) 0.085(3) Uani 1 1 d . . .
H18A H 0.2863 0.2187 0.5446 0.102 Uiso 1 1 calc R . .
H18B H 0.3538 0.1498 0.5983 0.102 Uiso 1 1 calc R . .
C17 C 0.2109(7) 0.0065(8) 0.3752(11) 0.111(4) Uani 1 1 d . . .
H17A H 0.2210 -0.0442 0.4369 0.133 Uiso 1 1 calc R . .
H17B H 0.1738 -0.0075 0.2780 0.133 Uiso 1 1 calc R . .
C16 C 0.2026(5) 0.1393(8) 0.7133(11) 0.086(3) Uani 1 1 d . . .
H16A H 0.1765 0.0943 0.7556 0.104 Uiso 1 1 calc R . .
C15 C 0.2912(6) 0.1365(8) 0.3702(9) 0.095(4) Uani 1 1 d . . .
H15A H 0.3357 0.1605 0.3377 0.113 Uiso 1 1 calc R . .
C14 C 0.2088(7) 0.1741(9) 0.2742(12) 0.124(5) Uani 1 1 d . . .
H14A H 0.2107 0.2354 0.2764 0.149 Uiso 1 1 calc R . .
H14B H 0.1973 0.1557 0.1697 0.149 Uiso 1 1 calc R . .
C13 C 0.3645(10) 0.0025(11) 0.4447(16) 0.122(5) Uani 1 1 d . . .
H13A H 0.4113 0.0336 0.4574 0.146 Uiso 1 1 calc R . .
C12 C 0.1450(6) 0.1430(10) 0.3421(12) 0.118(4) Uani 1 1 d . . .
H12A H 0.1263 0.1896 0.3916 0.142 Uiso 1 1 calc R . .
H12B H 0.0998 0.1222 0.2622 0.142 Uiso 1 1 calc R . .
C11 C 0.3697(12) -0.0693(12) 0.508(2) 0.176(7) Uani 1 1 d . . .
H11A H 0.3239 -0.1019 0.4972 0.212 Uiso 1 1 calc R . .
H11B H 0.4194 -0.0894 0.5645 0.212 Uiso 1 1 calc R . .
C10 C 0.2728(6) 0.1802(10) 0.8417(11) 0.107(4) Uani 1 1 d . . .
C9 C 0.2768(9) 0.2629(9) 0.8603(14) 0.126(5) Uani 1 1 d . . .
H9A H 0.2368 0.2955 0.7966 0.152 Uiso 1 1 calc R . .
C8 C 0.3369(9) 0.3045(10) 0.9689(15) 0.134(6) Uani 1 1 d . . .
H8A H 0.3373 0.3629 0.9808 0.161 Uiso 1 1 calc R . .
N1 N 0.3946(8) 0.2542(14) 1.0557(14) 0.181(10) Uani 1 1 d . . .
H1B H 0.4344 0.2770 1.1215 0.218 Uiso 1 1 calc R . .
C7 C 0.3916(5) 0.1744(8) 1.0428(9) 0.177(11) Uani 1 1 d G . .
C6 C 0.3315(3) 0.1301(8) 0.9389(7) 0.111(5) Uani 1 1 d G . .
C5 C 0.3330(4) 0.0423(8) 0.9369(7) 0.116(5) Uani 1 1 d G . .
H5A H 0.2929 0.0126 0.8674 0.139 Uiso 1 1 calc R . .
C4 C 0.3945(5) -0.0013(8) 1.0388(9) 0.154(9) Uani 1 1 d G . .
C3 C 0.4545(4) 0.0430(10) 1.1426(7) 0.176(11) Uani 1 1 d G . .
H3A H 0.4957 0.0139 1.2108 0.211 Uiso 1 1 calc R . .
C2 C 0.4531(4) 0.1309(10) 1.1447(7) 0.227(16) Uani 1 1 d G . .
H2A H 0.4932 0.1605 1.2142 0.272 Uiso 1 1 calc R . .
O2 O 0.4056(8) -0.0799(12) 1.0483(12) 0.187(7) Uani 1 1 d . . .
C1 C 0.3542(9) -0.1272(12) 0.961(2) 0.169(7) Uani 1 1 d . . .
H1C H 0.3700 -0.1852 0.9803 0.253 Uiso 1 1 calc R . .
H1D H 0.3508 -0.1136 0.8577 0.253 Uiso 1 1 calc R . .
H1E H 0.3029 -0.1187 0.9785 0.253 Uiso 1 1 calc R . .
