#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:42:28 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180351 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/20/7202015.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_7202015
loop_
_publ_author_name
'Song, Yu-Fei'
'Kitson, Phil J.'
'Long, De-Liang'
'Parenty, Alexis D. C.'
'Thatcher, Robert J.'
'Cronin, Leroy'
_publ_section_title
;
 Supramolecular self-assembly and anion-dependence of copper(II)
 complexes with cationic dihydro-imidazo phenanthridinium
 (DIP)-containing ligands
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1243
_journal_paper_doi               10.1039/b802541j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C42 H36 Cu2 N24'
_chemical_formula_weight         1004.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 107.844(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.917(2)
_cell_length_b                   8.5868(5)
_cell_length_c                   15.9626(10)
_cell_measurement_reflns_used    3049
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.7
_cell_measurement_theta_min      2.7
_cell_volume                     4164.3(4)
_computing_cell_refinement       Apex
_computing_data_collection       Apex
_computing_data_reduction        Apex
_computing_molecular_graphics    Mercury
_computing_publication_material  Wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex CCD'
_diffrn_measurement_method       'ω & π'
_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  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0586
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18504
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.8989
_exptl_absorpt_correction_T_min  0.7502
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.08
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0327P)²+5.7482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0885
_reflns_number_gt                2959
_reflns_number_total             3981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b802541j.txt
_cod_data_source_block           ys02801
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_sg_symbol_H-M      C2/c
_cod_database_code               7202015
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Cu Cu 0.041069(11) 0.10693(4) 0.21529(2) 0.01452(12) Uani 1 1 d . . .
N1 N 0.18347(7) -0.4411(3) 0.47129(15) 0.0145(5) Uani 1 1 d . . .
N2 N 0.12194(8) -0.3178(3) 0.40264(15) 0.0156(5) Uani 1 1 d . . .
N3 N 0.04306(8) -0.1586(3) 0.20118(15) 0.0150(5) Uani 1 1 d . . .
N4 N 0.02654(7) 0.1071(3) 0.33034(15) 0.0146(5) Uani 1 1 d . . .
N5 N 0.04570(8) 0.1963(3) 0.38948(16) 0.0188(6) Uani 1 1 d . . .
N6 N 0.06395(9) 0.2777(3) 0.44573(18) 0.0304(7) Uani 1 1 d . . .
N7 N 0.04467(8) 0.1433(3) 0.09473(16) 0.0194(6) Uani 1 1 d . . .
N8 N 0.07507(9) 0.0840(3) 0.07651(16) 0.0194(6) Uani 1 1 d . . .
N9 N 0.10357(9) 0.0286(3) 0.05623(18) 0.0293(7) Uani 1 1 d . . .
N10 N 0.10195(8) 0.1774(3) 0.27567(16) 0.0244(6) Uani 1 1 d . . .
N11 N 0.12345(8) 0.2543(3) 0.24114(16) 0.0205(6) Uani 1 1 d . . .
N12 N 0.14560(9) 0.3294(3) 0.21099(19) 0.0316(7) Uani 1 1 d . . .
C1 C 0.22771(9) -0.4830(3) 0.49431(19) 0.0156(7) Uani 1 1 d . . .
C2 C 0.24590(10) -0.5814(3) 0.56584(19) 0.0174(7) Uani 1 1 d . . .
H2 H 0.2280 -0.6226 0.5983 0.021 Uiso 1 1 calc R . .
C3 C 0.28992(10) -0.6187(3) 0.5892(2) 0.0209(7) Uani 1 1 d . . .
H3 H 0.3024 -0.6857 0.6378 0.025 Uiso 1 1 calc R . .
C4 C 0.31636(10) -0.5585(3) 0.5416(2) 0.0203(7) Uani 1 1 d . . .
H4 H 0.3467 -0.5850 0.5577 0.024 Uiso 1 1 calc R . .
C5 C 0.29846(9) -0.4609(3) 0.47140(19) 0.0178(7) Uani 1 1 d . . .
H5 H 0.3169 -0.4195 0.4401 0.021 Uiso 1 1 calc R . .
C6 C 0.25356(9) -0.4207(3) 0.44478(18) 0.0153(7) Uani 1 1 d . . .
C7 C 0.23231(9) -0.3233(3) 0.36829(18) 0.0147(6) Uani 1 1 d . . .
C8 C 0.25640(10) -0.2623(3) 0.31502(19) 0.0184(7) Uani 1 1 d . . .
H8 H 0.2872 -0.2795 0.3308 0.022 Uiso 1 1 calc R . .
C9 C 0.23572(10) -0.1781(3) 0.2406(2) 0.0221(7) Uani 1 1 d . . .
H9 H 0.2526 -0.1356 0.2063 0.027 Uiso 1 1 calc R . .
C10 C 0.19060(11) -0.1546(4) 0.2148(2) 0.0250(8) Uani 1 1 d . . .
H10 H 0.1765 -0.1003 0.1619 0.030 Uiso 1 1 calc R . .
C11 C 0.16629(10) -0.2101(3) 0.26625(19) 0.0207(7) Uani 1 1 d . . .
H11 H 0.1354 -0.1935 0.2486 0.025 Uiso 1 1 calc R . .
C12 C 0.18665(9) -0.2911(3) 0.34454(18) 0.0159(7) Uani 1 1 d . . .
C13 C 0.16311(9) -0.3473(3) 0.40356(18) 0.0127(6) Uani 1 1 d . . .
C14 C 0.15272(9) -0.4940(3) 0.51886(19) 0.0188(7) Uani 1 1 d . . .
H14A H 0.1651 -0.4759 0.5830 0.023 Uiso 1 1 calc R . .
H14B H 0.1455 -0.6058 0.5081 0.023 Uiso 1 1 calc R . .
C15 C 0.11258(9) -0.3918(3) 0.47860(19) 0.0183(7) Uani 1 1 d . . .
H15A H 0.0854 -0.4552 0.4592 0.022 Uiso 1 1 calc R . .
H15B H 0.1093 -0.3126 0.5212 0.022 Uiso 1 1 calc R . .
C16 C 0.09039(9) -0.2053(3) 0.34923(18) 0.0154(6) Uani 1 1 d . . .
H16A H 0.1067 -0.1127 0.3392 0.018 Uiso 1 1 calc R . .
H16B H 0.0706 -0.1709 0.3827 0.018 Uiso 1 1 calc R . .
C17 C 0.06271(9) -0.2681(3) 0.26096(18) 0.0144(6) Uani 1 1 d . . .
C18 C 0.05832(10) -0.4263(3) 0.2421(2) 0.0206(7) Uani 1 1 d . . .
H18 H 0.0725 -0.5009 0.2855 0.025 Uiso 1 1 calc R . .
C19 C 0.03292(10) -0.4740(4) 0.1587(2) 0.0232(7) Uani 1 1 d . . .
H19 H 0.0296 -0.5815 0.1440 0.028 Uiso 1 1 calc R . .
C20 C 0.01269(10) -0.3621(3) 0.09765(19) 0.0202(7) Uani 1 1 d . . .
H20 H -0.0049 -0.3912 0.0402 0.024 Uiso 1 1 calc R . .
C21 C 0.01844(9) -0.2069(3) 0.12135(19) 0.0165(7) Uani 1 1 d . . .
H21 H 0.0043 -0.1307 0.0790 0.020 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 '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'
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'
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
_geom_angle_publ_flag
N10 Cu N7 94.82(10) . . ?
N10 Cu N4 91.23(10) . . ?
N7 Cu N4 166.98(10) . . ?
N10 Cu N4 159.90(10) . 2 ?
N7 Cu N4 91.30(10) . 2 ?
N4 Cu N4 79.30(10) . 2 ?
N10 Cu N3 107.40(10) . . ?
N7 Cu N3 92.83(9) . . ?
N4 Cu N3 96.35(9) . . ?
N4 Cu N3 91.36(9) 2 . ?
C13 N1 C1 124.6(2) . . ?
C13 N1 C14 111.2(2) . . ?
C1 N1 C14 124.2(2) . . ?
C13 N2 C16 129.1(2) . . ?
C13 N2 C15 110.8(2) . . ?
C16 N2 C15 119.0(2) . . ?
C21 N3 C17 117.8(2) . . ?
C21 N3 Cu 112.03(18) . . ?
C17 N3 Cu 130.10(19) . . ?
N5 N4 Cu 120.01(19) . . ?
N5 N4 Cu 119.74(19) . 2 ?
Cu N4 Cu 100.70(10) . 2 ?
N6 N5 N4 178.8(3) . . ?
N8 N7 Cu 117.15(19) . . ?
N9 N8 N7 177.8(3) . . ?
N11 N10 Cu 123.9(2) . . ?
N12 N11 N10 177.2(3) . . ?
N1 C1 C2 120.4(3) . . ?
N1 C1 C6 118.3(3) . . ?
C2 C1 C6 121.3(3) . . ?
C3 C2 C1 119.8(3) . . ?
C2 C3 C4 120.3(3) . . ?
C5 C4 C3 120.0(3) . . ?
C4 C5 C6 121.7(3) . . ?
C5 C6 C1 117.0(3) . . ?
C5 C6 C7 124.1(3) . . ?
C1 C6 C7 118.9(3) . . ?
C8 C7 C12 118.2(3) . . ?
C8 C7 C6 121.1(3) . . ?
C12 C7 C6 120.7(3) . . ?
C9 C8 C7 120.7(3) . . ?
C8 C9 C10 120.9(3) . . ?
C11 C10 C9 119.8(3) . . ?
C10 C11 C12 120.7(3) . . ?
C11 C12 C7 119.5(3) . . ?
C11 C12 C13 123.4(3) . . ?
C7 C12 C13 117.1(3) . . ?
N2 C13 N1 110.8(2) . . ?
N2 C13 C12 129.2(3) . . ?
N1 C13 C12 120.1(2) . . ?
N1 C14 C15 102.1(2) . . ?
N2 C15 C14 103.8(2) . . ?
N2 C16 C17 114.1(2) . . ?
N3 C17 C18 122.3(3) . . ?
N3 C17 C16 115.0(2) . . ?
C18 C17 C16 122.8(3) . . ?
C17 C18 C19 119.1(3) . . ?
C20 C19 C18 118.7(3) . . ?
C19 C20 C21 118.9(3) . . ?
N3 C21 C20 123.3(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu N10 1.981(3) . ?
Cu N7 1.987(2) . ?
Cu N4 2.027(2) . ?
Cu N4 2.055(2) 2 ?
Cu N3 2.294(2) . ?
N1 C13 1.345(3) . ?
N1 C1 1.393(4) . ?
N1 C14 1.484(3) . ?
N2 C13 1.334(3) . ?
N2 C16 1.465(3) . ?
N2 C15 1.479(3) . ?
N3 C21 1.342(4) . ?
N3 C17 1.350(4) . ?
N4 N5 1.224(3) . ?
N4 Cu 2.055(2) 2 ?
N5 N6 1.146(3) . ?
N7 N8 1.207(3) . ?
N8 N9 1.157(3) . ?
N10 N11 1.201(3) . ?
N11 N12 1.164(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.411(4) . ?
C2 C3 1.376(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.376(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.464(4) . ?
C7 C8 1.410(4) . ?
C7 C12 1.416(4) . ?
C8 C9 1.375(4) . ?
C9 C10 1.386(4) . ?
C10 C11 1.376(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.456(4) . ?
C14 C15 1.523(4) . ?
C16 C17 1.514(4) . ?
C17 C18 1.389(4) . ?
C18 C19 1.392(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.382(4) . ?
