#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:01:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180000 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/94/7029473.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_7029473
loop_
_publ_author_name
'Sasmal, Ashok'
'Bauzá, Antonio'
'Frontera, Antonio'
'Rizzoli, Corrado'
'Desplanches, Cédric'
'Charbonnière, Loïc J'
'Mitra, Samiran'
_publ_section_title
;
 Relevant and unprecedented C-H/σ supramolecular interactions involving
 σ-aromatic M2X2 cores.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6195
_journal_page_last               6211
_journal_paper_doi               10.1039/c3dt52162a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C15 H14 Cu I N6 O2'
_chemical_formula_sum            'C15 H14 Cu I N6 O2'
_chemical_formula_weight         500.76
_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                101.924(3)
_cell_angle_beta                 97.576(2)
_cell_angle_gamma                115.951(3)
_cell_formula_units_Z            2
_cell_length_a                   9.7653(8)
_cell_length_b                   10.1887(11)
_cell_length_c                   10.3492(12)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      22.68
_cell_measurement_theta_min      12.42
_cell_volume                     876.51(16)
_computing_cell_refinement       FEBO
_computing_data_collection       'FEBO (Belletti, 1993)'
_computing_data_reduction        FEBO
_computing_structure_refinement  'SHELX97-L (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Philips PW 1100'
_diffrn_measurement_method       'ω/2θ scans'
_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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3458
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.029
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al. (1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.103
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0456
_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)+(0.0873P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                2553
_reflns_number_total             3257
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt52162a2.cif
_cod_data_source_block           ju403
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7029473
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
Cu1 Cu 0.59569(8) 0.14330(8) 0.60152(7) 0.0522(2) Uani 1 1 d .
I1 I 0.38811(4) -0.09816(5) 0.65665(4) 0.05686(18) Uani 1 1 d .
O1 O 0.5348(5) 0.6156(5) 0.8583(4) 0.0608(11) Uani 1 1 d .
O2 O 0.9223(5) 0.8042(5) 1.0462(4) 0.0573(10) Uani 1 1 d .
N1 N 0.5081(6) 0.2955(6) 0.6442(5) 0.0555(12) Uani 1 1 d .
N2 N 0.5822(6) 0.4213(6) 0.7475(6) 0.0601(13) Uani 1 1 d .
N3 N 0.4943(5) 0.4916(5) 0.7492(5) 0.0526(12) Uani 1 1 d .
N4 N 0.9932(5) 0.7504(5) 1.1294(5) 0.0454(10) Uani 1 1 d .
N5 N 1.1359(5) 0.8478(5) 1.2141(5) 0.0492(11) Uani 1 1 d .
N6 N 1.1825(5) 0.7658(5) 1.2709(4) 0.0426(10) Uani 1 1 d .
C1 C 0.3568(6) 0.4104(6) 0.6464(5) 0.0412(11) Uani 1 1 d .
C2 C 0.2271(7) 0.4301(7) 0.6101(6) 0.0492(13) Uani 1 1 d .
H2 H 0.2237 0.5183 0.6517 0.059 Uiso 1 1 calc R
C3 C 0.1045(7) 0.3119(7) 0.5095(6) 0.0549(15) Uani 1 1 d .
H3 H 0.0129 0.3176 0.4836 0.066 Uiso 1 1 calc R
C4 C 0.1134(7) 0.1826(8) 0.4447(6) 0.0669(18) Uani 1 1 d .
H4 H 0.0275 0.1055 0.3757 0.080 Uiso 1 1 calc R
C5 C 0.2428(8) 0.1638(7) 0.4780(6) 0.0625(17) Uani 1 1 d .
H5 H 0.2476 0.0774 0.4334 0.075 Uiso 1 1 calc R
C6 C 0.3661(6) 0.2822(6) 0.5824(5) 0.0430(12) Uani 1 1 d .
C7 C 0.6575(7) 0.7549(7) 0.8481(7) 0.0618(16) Uani 1 1 d .
H7A H 0.6156 0.7917 0.7821 0.074 Uiso 1 1 calc R
H7B H 0.7401 0.7375 0.8189 0.074 Uiso 1 1 calc R
C8 C 0.7216(8) 0.8698(7) 0.9867(7) 0.0692(19) Uani 1 1 d .
H8A H 0.6369 0.8843 1.0146 0.083 Uiso 1 1 calc R
H8B H 0.7998 0.9669 0.9810 0.083 Uiso 1 1 calc R
C9 C 0.7960(7) 0.8231(8) 1.0949(7) 0.0618(16) Uani 1 1 d .
H9A H 0.8382 0.9015 1.1823 0.074 Uiso 1 1 calc R
H9B H 0.7190 0.7281 1.1052 0.074 Uiso 1 1 calc R
C10 C 1.0661(6) 0.6150(6) 1.2210(5) 0.0406(11) Uani 1 1 d .
C11 C 1.0598(6) 0.4846(7) 1.2526(6) 0.0490(13) Uani 1 1 d .
H11 H 1.1399 0.4908 1.3173 0.059 Uiso 1 1 calc R
C12 C 0.9289(7) 0.3485(7) 1.1823(7) 0.0565(15) Uani 1 1 d .
H12 H 0.9211 0.2596 1.1992 0.068 Uiso 1 1 calc R
C13 C 0.8046(7) 0.3374(7) 1.0849(6) 0.0545(14) Uani 1 1 d .
H13 H 0.7181 0.2419 1.0403 0.065 Uiso 1 1 calc R
C14 C 0.8087(6) 0.4631(6) 1.0550(5) 0.0478(13) Uani 1 1 d .
H14 H 0.7282 0.4575 0.9913 0.057 Uiso 1 1 calc R
C15 C 0.9443(6) 0.6020(6) 1.1279(5) 0.0395(11) Uani 1 1 d .
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'
I I -0.4742 1.8119 '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'
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
N6 Cu1 N1 109.61(18) 2_767 .
N6 Cu1 I1 111.55(12) 2_767 .
N1 Cu1 I1 102.09(15) . .
N6 Cu1 I1 109.89(12) 2_767 2_656
N1 Cu1 I1 108.19(15) . 2_656
I1 Cu1 I1 115.11(3) . 2_656
N6 Cu1 Cu1 131.25(13) 2_767 2_656
N1 Cu1 Cu1 119.10(13) . 2_656
I1 Cu1 Cu1 57.67(3) . 2_656
I1 Cu1 Cu1 57.44(3) 2_656 2_656
Cu1 I1 Cu1 64.89(3) . 2_656
N3 O1 C7 112.8(5) . .
N4 O2 C9 112.2(4) . .
N2 N1 C6 108.7(4) . .
N2 N1 Cu1 122.1(3) . .
C6 N1 Cu1 129.0(4) . .
N1 N2 N3 107.5(4) . .
N2 N3 O1 119.0(4) . .
N2 N3 C1 112.1(4) . .
O1 N3 C1 128.0(4) . .
N5 N4 C15 112.9(4) . .
N5 N4 O2 118.9(4) . .
C15 N4 O2 127.8(4) . .
N6 N5 N4 106.5(4) . .
N5 N6 C10 108.4(4) . .
N5 N6 Cu1 122.7(3) . 2_767
C10 N6 Cu1 128.7(3) . 2_767
N3 C1 C2 134.1(5) . .
N3 C1 C6 102.8(4) . .
C2 C1 C6 122.9(5) . .
C3 C2 C1 115.8(5) . .
C3 C2 H2 122.1 . .
C1 C2 H2 122.1 . .
C2 C3 C4 121.5(5) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C5 C4 C3 123.1(5) . .
C5 C4 H4 118.5 . .
C3 C4 H4 118.5 . .
C4 C5 C6 115.6(6) . .
C4 C5 H5 122.2 . .
C6 C5 H5 122.2 . .
C1 C6 N1 108.8(4) . .
C1 C6 C5 121.2(5) . .
N1 C6 C5 130.0(5) . .
O1 C7 C8 107.4(6) . .
O1 C7 H7A 110.2 . .
C8 C7 H7A 110.2 . .
O1 C7 H7B 110.2 . .
C8 C7 H7B 110.2 . .
H7A C7 H7B 108.5 . .
C7 C8 C9 113.3(5) . .
C7 C8 H8A 108.9 . .
C9 C8 H8A 108.9 . .
C7 C8 H8B 108.9 . .
C9 C8 H8B 108.9 . .
H8A C8 H8B 107.7 . .
O2 C9 C8 105.7(6) . .
O2 C9 H9A 110.6 . .
C8 C9 H9A 110.6 . .
O2 C9 H9B 110.6 . .
C8 C9 H9B 110.6 . .
H9A C9 H9B 108.7 . .
C15 C10 N6 109.9(4) . .
C15 C10 C11 120.3(5) . .
N6 C10 C11 129.8(4) . .
C12 C11 C10 116.0(5) . .
C12 C11 H11 122.0 . .
C10 C11 H11 122.0 . .
C11 C12 C13 122.7(5) . .
C11 C12 H12 118.6 . .
C13 C12 H12 118.6 . .
C14 C13 C12 121.6(5) . .
C14 C13 H13 119.2 . .
C12 C13 H13 119.2 . .
C13 C14 C15 114.9(5) . .
C13 C14 H14 122.6 . .
C15 C14 H14 122.6 . .
C10 C15 N4 102.2(4) . .
C10 C15 C14 124.4(5) . .
N4 C15 C14 133.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N6 2.069(4) 2_767
Cu1 N1 2.075(5) .
Cu1 I1 2.6471(9) .
Cu1 I1 2.6539(9) 2_656
Cu1 Cu1 2.8439(14) 2_656
I1 Cu1 2.6539(9) 2_656
O1 N3 1.372(6) .
O1 C7 1.438(8) .
O2 N4 1.376(5) .
O2 C9 1.464(8) .
N1 N2 1.315(6) .
N1 C6 1.385(6) .
N2 N3 1.336(6) .
N3 C1 1.381(6) .
N4 N5 1.343(6) .
N4 C15 1.368(7) .
N5 N6 1.310(6) .
N6 C10 1.381(7) .
N6 Cu1 2.069(4) 2_767
C1 C2 1.383(7) .
C1 C6 1.384(7) .
C2 C3 1.363(8) .
C2 H2 0.9300 .
C3 C4 1.394(9) .
C3 H3 0.9300 .
C4 C5 1.369(9) .
C4 H4 0.9300 .
C5 C6 1.385(7) .
C5 H5 0.9300 .
C7 C8 1.499(9) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.523(9) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.366(7) .
C10 C11 1.410(7) .
C11 C12 1.369(8) .
C11 H11 0.9300 .
C12 C13 1.419(9) .
C12 H12 0.9300 .
C13 C14 1.364(8) .
C13 H13 0.9300 .
C14 C15 1.407(7) .
C14 H14 0.9300 .
