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#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519538.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_1519538
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C24H24Cl2Cu2N10O12
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              986
_journal_year                    2003
_chemical_formula_sum            'C24 H24 Cl2 Cu2 N10 O12'
_chemical_formula_weight         842.51
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                110.719(2)
_cell_angle_beta                 109.620(2)
_cell_angle_gamma                102.964(2)
_cell_formula_units_Z            1
_cell_length_a                   9.3024(5)
_cell_length_b                   9.7983(6)
_cell_length_c                   10.0972(6)
_cell_measurement_reflns_used    3108
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     746.81(8)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12263
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    1.686
_exptl_absorpt_correction_T_max  0.8233
_exptl_absorpt_correction_T_min  0.7291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.030(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+1.6883P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2394
_reflns_number_total             3346
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-986.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/986)

More at:
http://ecrystals.chem.soton.ac.uk/986/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519538
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C 0.3095(6) 0.5736(6) 0.2998(5) 0.0328(10) Uani 1 1 d . . .
H1 H 0.4202 0.5801 0.3405 0.039 Uiso 1 1 calc R . .
C2 C 0.2830(6) 0.7120(6) 0.3408(5) 0.0340(10) Uani 1 1 d . . .
H2 H 0.3740 0.8116 0.4063 0.041 Uiso 1 1 calc R . .
C3 C 0.1228(6) 0.7044(6) 0.2858(5) 0.0344(10) Uani 1 1 d . . .
H3 H 0.1018 0.7985 0.3141 0.041 Uiso 1 1 calc R . .
C4 C -0.0067(5) 0.5581(5) 0.1889(5) 0.0324(10) Uani 1 1 d . . .
H4 H -0.1181 0.5501 0.1497 0.039 Uiso 1 1 calc R . .
C5 C 0.0278(5) 0.4238(5) 0.1501(5) 0.0303(9) Uani 1 1 d . . .
C6 C -0.0970(5) 0.2630(5) 0.0510(6) 0.0314(10) Uani 1 1 d . . .
C7 C -0.3029(5) 0.0484(5) -0.0884(5) 0.0301(10) Uani 1 1 d . . .
C8 C -0.4613(5) -0.0860(5) -0.1807(5) 0.0302(9) Uani 1 1 d . . .
C9 C -0.6141(5) -0.0756(6) -0.2335(5) 0.0351(10) Uani 1 1 d . . .
H9 H -0.6214 0.0244 -0.2126 0.042 Uiso 1 1 calc R . .
C10 C -0.7567(6) -0.2126(7) -0.3172(6) 0.0418(12) Uani 1 1 d . . .
H10 H -0.8627 -0.2079 -0.3560 0.050 Uiso 1 1 calc R . .
C11 C -0.7424(6) -0.3558(6) -0.3434(5) 0.0366(11) Uani 1 1 d . . .
H11 H -0.8380 -0.4514 -0.3998 0.044 Uiso 1 1 calc R . .
C12 C -0.5854(5) -0.3566(6) -0.2856(5) 0.0334(10) Uani 1 1 d . . .
H12 H -0.5758 -0.4551 -0.3015 0.040 Uiso 1 1 calc R . .
N1 N 0.1866(4) 0.4303(4) 0.2055(4) 0.0297(8) Uani 1 1 d . . .
N2 N -0.0383(5) 0.1493(5) 0.0359(6) 0.0394(10) Uani 1 1 d . . .
N3 N -0.1705(4) 0.0109(5) -0.0537(5) 0.0366(9) Uani 1 1 d . . .
N4 N -0.2632(4) 0.2060(4) -0.0245(4) 0.0296(8) Uani 1 1 d . . .
N5 N -0.4474(4) -0.2275(4) -0.2091(4) 0.0298(8) Uani 1 1 d . . .
O1 O 0.2125(4) 0.2285(4) -0.0874(4) 0.0361(7) Uani 1 1 d D . .
Cu1 Cu 0.20073(6) 0.20925(7) 0.12291(8) 0.0381(3) Uani 1 1 d . . .
H1A H 0.309(2) 0.253(6) -0.078(6) 0.057 Uiso 1 1 d D . .
H1B H 0.149(4) 0.156(5) -0.180(3) 0.057 Uiso 1 1 d D . .
O21 O -0.1649(5) -0.2643(5) -0.5943(5) 0.0597(11) Uani 1 1 d . . .
O22 O -0.2805(5) -0.2757(4) -0.4256(4) 0.0508(9) Uani 1 1 d . . .
O23 O -0.3042(5) -0.0999(5) -0.5303(5) 0.0623(11) Uani 1 1 d . . .
O24 O -0.0474(4) -0.0533(4) -0.3375(4) 0.0518(10) Uani 1 1 d . . .
Cl21 Cl -0.19916(12) -0.17256(13) -0.47204(12) 0.0307(3) Uani 1 1 d . . .
O1W O -0.5023(5) -0.3525(7) -0.9096(6) 0.0700(14) Uani 1 1 d D . .
H1WA H -0.575(7) -0.321(8) -0.947(7) 0.105 Uiso 1 1 d D . .
H1WB H -0.457(9) -0.299(8) -0.8104(15) 0.105 Uiso 1 1 d D . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 123.1(4) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.1(4) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 119.1(4) . .
C2 C3 H3 120.4 . .
C4 C3 H3 120.4 . .
C5 C4 C3 119.0(4) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
N1 C5 C4 122.2(4) . .
N1 C5 C6 113.3(4) . .
C4 C5 C6 124.5(4) . .
N2 C6 N4 112.8(4) . .
N2 C6 C5 115.1(4) . .
N4 C6 C5 132.0(4) . .
N3 C7 N4 112.9(4) . .
N3 C7 C8 114.8(4) . .
N4 C7 C8 132.2(4) . .
N5 C8 C9 121.5(4) . .
N5 C8 C7 113.6(3) . .
C9 C8 C7 124.8(4) . .
C8 C9 C10 119.3(4) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C11 C10 C9 119.0(4) . .
C11 C10 H10 120.5 . .
C9 C10 H10 120.5 . .
C10 C11 C12 118.3(5) . .
C10 C11 H11 120.8 . .
C12 C11 H11 120.8 . .
N5 C12 C11 123.5(4) . .
N5 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
C1 N1 C5 117.4(4) . .
C1 N1 Cu1 129.0(3) . .
C5 N1 Cu1 113.6(3) . .
C6 N2 N3 106.6(3) . .
C6 N2 Cu1 118.6(3) . .
N3 N2 Cu1 134.6(3) . .
C7 N3 N2 105.8(4) . .
C7 N3 Cu1 119.5(3) . 2
N2 N3 Cu1 134.5(3) . 2
C6 N4 C7 101.8(3) . .
C12 N5 C8 118.2(4) . .
C12 N5 Cu1 128.4(3) . 2
C8 N5 Cu1 113.4(3) . 2
Cu1 O1 H1A 113(4) . .
Cu1 O1 H1B 121(4) . .
H1A O1 H1B 107.5(17) . .
N3 Cu1 N2 90.41(15) 2 .
N3 Cu1 N1 167.00(14) 2 .
N2 Cu1 N1 78.88(15) . .
N3 Cu1 N5 78.51(15) 2 2
N2 Cu1 N5 168.68(15) . 2
N1 Cu1 N5 111.78(14) . 2
N3 Cu1 O1 98.47(15) 2 .
N2 Cu1 O1 94.14(15) . .
N1 Cu1 O1 89.71(13) . .
N5 Cu1 O1 89.82(13) 2 .
O23 Cl21 O21 109.8(3) . .
O23 Cl21 O22 109.5(3) . .
O21 Cl21 O22 108.5(2) . .
O23 Cl21 O24 109.8(2) . .
O21 Cl21 O24 109.8(2) . .
O22 Cl21 O24 109.3(2) . .
H1WA O1W H1WB 107.3(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.337(6) .
C1 C2 1.376(6) .
C1 H1 0.9500 .
C2 C3 1.378(6) .
C2 H2 0.9500 .
C3 C4 1.380(7) .
C3 H3 0.9500 .
C4 C5 1.377(6) .
C4 H4 0.9500 .
C5 N1 1.369(5) .
C5 C6 1.455(7) .
C6 N2 1.330(5) .
C6 N4 1.343(5) .
C7 N3 1.334(5) .
C7 N4 1.347(6) .
C7 C8 1.454(6) .
C8 N5 1.358(6) .
C8 C9 1.382(6) .
C9 C10 1.385(7) .
C9 H9 0.9500 .
C10 C11 1.379(7) .
C10 H10 0.9500 .
C11 C12 1.382(6) .
C11 H11 0.9500 .
C12 N5 1.327(6) .
C12 H12 0.9500 .
N1 Cu1 2.081(4) .
N2 N3 1.344(6) .
N2 Cu1 1.949(4) .
N3 Cu1 1.936(4) 2
N5 Cu1 2.102(3) 2
O1 Cu1 2.233(3) .
O1 H1A 0.837(10) .
O1 H1B 0.837(10) .
Cu1 N3 1.936(4) 2
Cu1 N5 2.102(3) 2
O21 Cl21 1.429(4) .
O22 Cl21 1.430(4) .
O23 Cl21 1.425(4) .
O24 Cl21 1.433(3) .
O1W H1WA 0.840(10) .
O1W H1WB 0.838(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O1W 0.837(10) 1.91(2) 2.712(5) 160(6) 2_554
O1 H1B O24 0.837(10) 2.03(3) 2.796(4) 152(5) .
O1W H1WA N4 0.840(10) 2.08(2) 2.894(5) 165(6) 2_454
O1W H1WB O23 0.838(10) 2.45(2) 3.271(7) 168(8) .
