#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:01:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180000 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/94/7029472.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_7029472
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 Cl2 Cu N6 O2'
_chemical_formula_sum            'C15 H14 Cl2 Cu N6 O2'
_chemical_formula_weight         444.76
_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                96.8542(7)
_cell_angle_beta                 105.6088(7)
_cell_angle_gamma                117.5410(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5074(5)
_cell_length_b                   9.5783(5)
_cell_length_c                   11.9155(6)
_cell_measurement_reflns_used    844
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      4.66
_cell_volume                     888.09(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        SAINT
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9893
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             450
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0323
_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)+(0.0507P)²+0.9456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                2891
_reflns_number_total             3222
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3dt52162a2.cif
_cod_data_source_block           ju402
_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               7029472
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 0.50212(4) 0.08872(4) 0.13367(3) 0.03174(14) Uani 1 1 d .
Cl1 Cl 0.40733(9) -0.01057(10) 0.27930(6) 0.03660(19) Uani 1 1 d .
Cl2 Cl 0.54381(11) 0.16358(9) -0.03975(7) 0.0413(2) Uani 1 1 d .
O1 O 0.4952(3) 0.5862(3) 0.35890(19) 0.0406(5) Uani 1 1 d .
O2 O 0.9201(3) 0.8089(3) 0.5394(2) 0.0409(5) Uani 1 1 d .
N1 N 0.4417(3) 0.2628(3) 0.1613(2) 0.0358(6) Uani 1 1 d .
N2 N 0.5242(3) 0.3817(3) 0.2627(2) 0.0365(6) Uani 1 1 d .
N3 N 0.4407(3) 0.4610(3) 0.2598(2) 0.0352(6) Uani 1 1 d .
N4 N 1.0043(3) 0.7561(3) 0.6197(2) 0.0375(6) Uani 1 1 d .
N5 N 1.1600(3) 0.8662(3) 0.7011(2) 0.0408(6) Uani 1 1 d .
N6 N 1.2180(3) 0.7824(3) 0.7569(2) 0.0371(6) Uani 1 1 d .
C1 C 0.2985(4) 0.3941(4) 0.1580(3) 0.0342(6) Uani 1 1 d .
C2 C 0.3008(4) 0.2646(4) 0.0928(3) 0.0338(6) Uani 1 1 d .
C3 C 0.1711(4) 0.1624(4) -0.0192(3) 0.0458(8) Uani 1 1 d .
H3 H 0.1723 0.0777 -0.0652 0.055 Uiso 1 1 calc R
C4 C 0.0421(5) 0.1934(5) -0.0575(3) 0.0541(9) Uani 1 1 d .
H4 H -0.0475 0.1268 -0.1313 0.065 Uiso 1 1 calc R
C5 C 0.0400(5) 0.3224(5) 0.0105(4) 0.0553(9) Uani 1 1 d .
H5 H -0.0522 0.3364 -0.0192 0.066 Uiso 1 1 calc R
C6 C 0.1679(4) 0.4281(5) 0.1186(3) 0.0481(8) Uani 1 1 d .
H6 H 0.1683 0.5155 0.1623 0.058 Uiso 1 1 calc R
C7 C 0.6204(4) 0.7440(4) 0.3502(3) 0.0378(7) Uani 1 1 d .
H7A H 0.5652 0.7801 0.2895 0.045 Uiso 1 1 calc R
H7B H 0.7074 0.7347 0.3283 0.045 Uiso 1 1 calc R
C8 C 0.6973(4) 0.8626(4) 0.4742(3) 0.0379(7) Uani 1 1 d .
H8A H 0.6075 0.8697 0.4934 0.045 Uiso 1 1 calc R
H8B H 0.7778 0.9706 0.4722 0.045 Uiso 1 1 calc R
C9 C 0.7874(4) 0.8169(4) 0.5739(3) 0.0391(7) Uani 1 1 d .
H9A H 0.8372 0.8990 0.6513 0.047 Uiso 1 1 calc R
H9B H 0.7086 0.7114 0.5807 0.047 Uiso 1 1 calc R
C10 C 1.0963(4) 0.6176(4) 0.7102(3) 0.0320(6) Uani 1 1 d .
C11 C 1.0942(4) 0.4794(4) 0.7388(3) 0.0389(7) Uani 1 1 d .
H11 H 1.1848 0.4888 0.8008 0.047 Uiso 1 1 calc R
C12 C 0.9525(4) 0.3294(4) 0.6710(3) 0.0442(8) Uani 1 1 d .
H12 H 0.9471 0.2350 0.6878 0.053 Uiso 1 1 calc R
C13 C 0.8145(4) 0.3136(4) 0.5766(3) 0.0439(8) Uani 1 1 d .
H13 H 0.7218 0.2090 0.5326 0.053 Uiso 1 1 calc R
C14 C 0.8124(4) 0.4463(4) 0.5477(3) 0.0388(7) Uani 1 1 d .
H14 H 0.7216 0.4360 0.4855 0.047 Uiso 1 1 calc R
C15 C 0.9564(4) 0.5987(4) 0.6181(3) 0.0318(6) 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'
Cl Cl 0.1484 0.1585 '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
N1 Cu1 N6 104.18(10) . 2_766
N1 Cu1 Cl1 90.18(8) . .
N6 Cu1 Cl1 97.43(7) 2_766 .
N1 Cu1 Cl2 155.52(8) . 2_655
N6 Cu1 Cl2 99.80(7) 2_766 2_655
Cl1 Cu1 Cl2 91.55(3) . 2_655
N1 Cu1 Cl2 87.56(8) . .
N6 Cu1 Cl2 93.61(7) 2_766 .
Cl1 Cu1 Cl2 168.95(3) . .
Cl2 Cu1 Cl2 86.09(3) 2_655 .
Cu1 Cl2 Cu1 93.91(3) 2_655 .
N3 O1 C7 111.2(2) . .
N4 O2 C9 111.2(2) . .
N2 N1 C2 109.6(2) . .
N2 N1 Cu1 121.40(18) . .
C2 N1 Cu1 128.2(2) . .
N1 N2 N3 106.9(2) . .
N2 N3 C1 113.1(2) . .
N2 N3 O1 118.8(2) . .
C1 N3 O1 127.8(2) . .
N5 N4 C15 113.6(2) . .
N5 N4 O2 118.8(2) . .
C15 N4 O2 127.1(2) . .
N6 N5 N4 106.4(2) . .
N5 N6 C10 109.2(2) . .
N5 N6 Cu1 117.80(19) . 2_766
C10 N6 Cu1 130.87(19) . 2_766
N3 C1 C2 102.9(2) . .
N3 C1 C6 133.6(3) . .
C2 C1 C6 123.4(3) . .
N1 C2 C3 131.9(3) . .
N1 C2 C1 107.6(3) . .
C3 C2 C1 120.5(3) . .
C4 C3 C2 116.4(3) . .
C4 C3 H3 121.8 . .
C2 C3 H3 121.8 . .
C3 C4 C5 122.3(3) . .
C3 C4 H4 118.8 . .
C5 C4 H4 118.8 . .
C6 C5 C4 122.7(3) . .
C6 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C5 C6 C1 114.6(3) . .
C5 C6 H6 122.7 . .
C1 C6 H6 122.7 . .
O1 C7 C8 105.6(2) . .
O1 C7 H7A 110.6 . .
C8 C7 H7A 110.6 . .
O1 C7 H7B 110.6 . .
C8 C7 H7B 110.6 . .
H7A C7 H7B 108.8 . .
C7 C8 C9 114.2(2) . .
C7 C8 H8A 108.7 . .
C9 C8 H8A 108.7 . .
C7 C8 H8B 108.7 . .
C9 C8 H8B 108.7 . .
H8A C8 H8B 107.6 . .
O2 C9 C8 105.7(2) . .
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 . .
N6 C10 C15 108.4(3) . .
N6 C10 C11 131.7(3) . .
C15 C10 C11 119.9(3) . .
C12 C11 C10 116.8(3) . .
C12 C11 H11 121.6 . .
C10 C11 H11 121.6 . .
C11 C12 C13 122.1(3) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C14 C13 C12 122.3(3) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 C14 C15 115.3(3) . .
C13 C14 H14 122.4 . .
C15 C14 H14 122.4 . .
N4 C15 C10 102.4(2) . .
N4 C15 C14 134.0(3) . .
C10 C15 C14 123.6(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 2.019(2) .
Cu1 N6 2.240(2) 2_766
Cu1 Cl1 2.2738(7) .
Cu1 Cl2 2.3236(8) 2_655
Cu1 Cl2 2.3395(8) .
Cl2 Cu1 2.3236(8) 2_655
O1 N3 1.363(3) .
O1 C7 1.467(4) .
O2 N4 1.375(3) .
O2 C9 1.458(4) .
N1 N2 1.307(3) .
N1 C2 1.377(4) .
N2 N3 1.326(3) .
N3 C1 1.357(4) .
N4 N5 1.335(4) .
N4 C15 1.354(4) .
N5 N6 1.315(4) .
N6 C10 1.377(4) .
N6 Cu1 2.240(2) 2_766
C1 C2 1.396(4) .
C1 C6 1.401(4) .
C2 C3 1.395(4) .
C3 C4 1.367(5) .
C3 H3 0.9300 .
C4 C5 1.405(6) .
C4 H4 0.9300 .
C5 C6 1.368(5) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.502(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.503(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C15 1.396(4) .
C10 C11 1.399(4) .
C11 C12 1.371(5) .
C11 H11 0.9300 .
C12 C13 1.410(5) .
C12 H12 0.9300 .
C13 C14 1.363(5) .
C13 H13 0.9300 .
C14 C15 1.397(4) .
C14 H14 0.9300 .
