#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180514 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/83/7218343.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_7218343
loop_
_publ_author_name
'Li, Lei'
'Maddalena, Francesco'
'Oliveros, Malena'
'Caironi, Mario'
'Guo, Fang'
'Martí-Rujas, Javier'
_publ_section_title
;
 A second sphere coordination adduct containing one-dimensional
 water/methanol channels: X-ray structures, thermal stability and single
 crystal impedance spectroscopy analysis
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              10888
_journal_paper_doi               10.1039/C4CE01570C
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C53 H66 Cl12 Cu N8'
_chemical_formula_weight         1304.08
_chemical_name_systematic        '4,4-methylene dianiline copper chloride'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                60.772(11)
_cell_angle_beta                 85.924(13)
_cell_angle_gamma                85.375(14)
_cell_formula_units_Z            1
_cell_length_a                   9.3862(16)
_cell_length_b                   13.686(2)
_cell_length_c                   13.827(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1544.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.1041
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9832
_diffrn_reflns_theta_full        50.25
_diffrn_reflns_theta_max         50.25
_diffrn_reflns_theta_min         3.67
_exptl_absorpt_coefficient_mu    5.605
_exptl_absorpt_correction_T_max  0.8069
_exptl_absorpt_correction_T_min  0.7669
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       microblock
_exptl_crystal_F_000             673
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.522
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.524
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         3152
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.513
_refine_ls_R_factor_all          0.1912
_refine_ls_R_factor_gt           0.1499
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3867
_refine_ls_wR_factor_ref         0.4092
_reflns_number_gt                2070
_reflns_number_total             3152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce01570c2.cif
_cod_data_source_block           mk
_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/rss-feeds/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7218342--7218343.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7218343
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
N1 N 0.2757(17) 0.8085(12) -0.2647(11) 0.053(4) Uani 1 1 d . . .
H1A H 0.1909 0.8112 -0.2912 0.080 Uiso 1 1 calc R . .
H1B H 0.3408 0.7744 -0.2897 0.080 Uiso 1 1 calc R . .
H1C H 0.3008 0.8778 -0.2870 0.080 Uiso 1 1 calc R . .
C1 C 0.2665(19) 0.7440(15) -0.1396(15) 0.045(5) Uani 1 1 d . . .
Cu1 Cu 0.0000 0.0000 0.5000 0.0417(12) Uani 1 2 d S . .
C1S C 0.165(6) 0.048(13) 0.080(12) 0.18(2) Uani 0.251(12) 1 d PDU A 1
H1S H 0.1561 0.1286 0.0487 0.216 Uiso 0.251(12) 1 calc PR A 1
H2S H 0.1660 0.0122 0.1604 0.216 Uiso 0.251(12) 1 calc PR A 1
Cl1S Cl 0.307(8) 0.004(3) 0.024(3) 0.139(13) Uani 0.251(12) 1 d PDU A 1
Cl2S Cl 0.036(6) -0.002(3) 0.036(3) 0.154(15) Uani 0.251(12) 1 d PDU . 1
C1T C 0.410(6) -0.057(11) 0.066(11) 0.13(2) Uani 0.250(12) 1 d PDU B 2
H1TA H 0.3996 -0.0998 0.0278 0.162 Uiso 0.250(12) 1 calc PR B 2
H1TB H 0.4318 -0.1113 0.1418 0.162 Uiso 0.250(12) 1 calc PR B 2
Cl1T Cl 0.559(7) 0.019(4) 0.008(4) 0.166(16) Uani 0.250(12) 1 d PDU . 2
Cl2T Cl 0.243(7) 0.003(4) 0.071(3) 0.137(15) Uani 0.250(12) 1 d PDU . 2
Cl2 Cl 0.0106(5) 0.0095(4) 0.3267(3) 0.0454(13) Uani 1 1 d . . .
N2 N 0.3266(19) 0.8050(12) 0.4410(13) 0.062(5) Uani 1 1 d . . .
H2A H 0.3639 0.8698 0.3926 0.092 Uiso 1 1 calc R . .
H2B H 0.3878 0.7650 0.4946 0.092 Uiso 1 1 calc R . .
H2C H 0.2450 0.8185 0.4704 0.092 Uiso 1 1 calc R . .
N4 N 0.7283(19) 0.8132(13) -0.2515(12) 0.068(5) Uani 1 1 d . . .
H4A H 0.7106 0.7692 -0.2795 0.103 Uiso 1 1 calc R . .
H4B H 0.8091 0.8474 -0.2825 0.103 Uiso 1 1 calc R . .
H4C H 0.6564 0.8643 -0.2655 0.103 Uiso 1 1 calc R . .
N3 N 0.7822(17) 0.7965(12) 0.4542(12) 0.056(4) Uani 1 1 d . . .
H3A H 0.8547 0.7727 0.4999 0.084 Uiso 1 1 calc R . .
H3B H 0.6999 0.7849 0.4934 0.084 Uiso 1 1 calc R . .
H3C H 0.7880 0.8694 0.4071 0.084 Uiso 1 1 calc R . .
Cl1 Cl 0.2407(4) 0.0033(3) 0.4944(3) 0.0378(13) Uani 1 1 d . . .
Cl3 Cl 0.4727(5) 0.0009(4) 0.7150(4) 0.0583(15) Uani 1 1 d . . .
Cl5 Cl 0.5314(5) 0.6965(4) 0.6472(4) 0.0550(15) Uani 1 1 d . . .
Cl4 Cl 0.0307(5) 0.7421(4) 0.6192(4) 0.0589(15) Uani 1 1 d . . .
C26 C 0.884(2) 0.6212(16) 0.0219(16) 0.054(5) Uani 1 1 d . . .
H17 H 0.9700 0.5821 0.0498 0.065 Uiso 1 1 calc R . .
C19 C 0.774(2) 0.7909(16) 0.2826(16) 0.056(6) Uani 1 1 d . . .
H11 H 0.7632 0.8688 0.2456 0.067 Uiso 1 1 calc R . .
C23 C 0.626(3) 0.7391(16) -0.0632(18) 0.072(7) Uani 1 1 d . . .
H20 H 0.5396 0.7787 -0.0917 0.086 Uiso 1 1 calc R . .
C8 C 0.266(2) 0.6216(14) 0.2785(16) 0.046(5) Uani 1 1 d . . .
C25 C 0.872(3) 0.684(2) -0.0887(19) 0.075(7) Uani 1 1 d . . .
H18 H 0.9482 0.6869 -0.1369 0.091 Uiso 1 1 calc R . .
C14 C 0.7891(18) 0.7344(14) 0.3919(15) 0.038(5) Uani 1 1 d . . .
C4 C 0.2516(19) 0.6276(15) 0.0881(15) 0.046(5) Uani 1 1 d . . .
C21 C 0.772(2) 0.6131(14) 0.0952(16) 0.048(5) Uani 1 1 d . . .
C24 C 0.743(2) 0.7435(14) -0.1286(15) 0.050(5) Uani 1 1 d . . .
C10 C 0.176(2) 0.7523(18) 0.3399(19) 0.067(6) Uani 1 1 d . . .
H8 H 0.1023 0.7986 0.3457 0.080 Uiso 1 1 calc R . .
C2 C 0.224(2) 0.8004(16) -0.0850(17) 0.064(6) Uani 1 1 d . . .
H1 H 0.2002 0.8770 -0.1235 0.077 Uiso 1 1 calc R . .
C12 C 0.410(2) 0.6681(17) 0.3824(18) 0.062(6) Uani 1 1 d . . .
H9 H 0.4934 0.6563 0.4205 0.074 Uiso 1 1 calc R . .
C11 C 0.299(2) 0.7412(13) 0.3833(14) 0.038(5) Uani 1 1 d . . .
C17 C 0.7919(19) 0.6125(14) 0.2817(15) 0.042(5) Uani 1 1 d . . .
C18 C 0.7737(19) 0.7310(15) 0.2240(15) 0.049(5) Uani 1 1 d . . .
H14 H 0.7618 0.7690 0.1478 0.059 Uiso 1 1 calc R . .
C20 C 0.785(2) 0.5437(13) 0.2221(15) 0.046(5) Uani 1 1 d . . .
H15 H 0.7038 0.4967 0.2530 0.056 Uiso 1 1 calc R . .
H16 H 0.8706 0.4945 0.2376 0.056 Uiso 1 1 calc R . .
C16 C 0.807(2) 0.5603(15) 0.3881(18) 0.058(6) Uani 1 1 d . . .
H13 H 0.8151 0.4823 0.4254 0.070 Uiso 1 1 calc R . .
C13 C 0.392(2) 0.6123(17) 0.3206(18) 0.060(6) Uani 1 1 d . . .
H10 H 0.4674 0.5698 0.3099 0.071 Uiso 1 1 calc R . .
C6 C 0.307(2) 0.6338(15) -0.0878(15) 0.048(5) Uani 1 1 d . . .
H4 H 0.3381 0.5980 -0.1285 0.057 Uiso 1 1 calc R . .
C15 C 0.813(2) 0.6180(17) 0.4493(18) 0.066(6) Uani 1 1 d . . .
H12 H 0.8316 0.5800 0.5245 0.079 Uiso 1 1 calc R . .
C22 C 0.646(2) 0.6684(16) 0.0530(16) 0.052(5) Uani 1 1 d . . .
H19 H 0.5682 0.6600 0.1019 0.063 Uiso 1 1 calc R . .
C9 C 0.160(2) 0.6925(19) 0.2843(16) 0.061(6) Uani 1 1 d . . .
H7 H 0.0740 0.7013 0.2504 0.073 Uiso 1 1 calc R . .
C7 C 0.237(3) 0.5623(16) 0.2113(15) 0.064(6) Uani 1 1 d . . .
H6 H 0.3023 0.4965 0.2359 0.077 Uiso 1 1 calc R . .
H5 H 0.1411 0.5361 0.2308 0.077 Uiso 1 1 calc R . .
C3 C 0.215(2) 0.7410(15) 0.0321(15) 0.062(6) Uani 1 1 d . . .
H2 H 0.1853 0.7784 0.0714 0.075 Uiso 1 1 calc R . .
C5 C 0.303(2) 0.5747(14) 0.0279(15) 0.052(5) Uani 1 1 d . . .
H3 H 0.3339 0.4996 0.0648 0.062 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
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C1 N1 H1A 109.5 . .
C1 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C1 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C2 C1 C6 123.1(18) . .
C2 C1 N1 118.1(16) . .
C6 C1 N1 118.7(16) . .
Cl1 Cu1 Cl1 180.0 2_556 .
Cl1 Cu1 Cl2 89.97(15) 2_556 .
Cl1 Cu1 Cl2 90.03(15) . .
Cl1 Cu1 Cl2 90.03(15) 2_556 2_556
Cl1 Cu1 Cl2 89.97(15) . 2_556
Cl2 Cu1 Cl2 180.0 . 2_556
Cl1S C1S Cl2S 96(7) . .
Cl1S C1S H1S 112.5 . .
Cl2S C1S H1S 112.5 . .
Cl1S C1S H2S 112.5 . .
Cl2S C1S H2S 112.5 . .
H1S C1S H2S 110.0 . .
Cl2S Cl2S C1S 152(7) 2 .
Cl2T C1T Cl1T 123(8) . .
Cl2T C1T H1TA 106.5 . .
Cl1T C1T H1TA 106.5 . .
Cl2T C1T H1TB 106.5 . .
Cl1T C1T H1TB 106.5 . .
H1TA C1T H1TB 106.5 . .
C1T Cl1T Cl1T 98(8) 2_655 2_655
C1T Cl1T C1T 130(6) 2_655 .
Cl1T Cl1T C1T 32(4) 2_655 .
C1T Cl1T Cl2T 50(7) 2_655 2_655
Cl1T Cl1T Cl2T 118(6) 2_655 2_655
C1T Cl1T Cl2T 135(5) . 2_655
C1T Cl2T Cl1T 24(4) . 2_655
C11 N2 H2A 109.5 . .
C11 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C11 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
C24 N4 H4A 109.5 . .
C24 N4 H4B 109.5 . .
H4A N4 H4B 109.5 . .
C24 N4 H4C 109.5 . .
H4A N4 H4C 109.5 . .
H4B N4 H4C 109.5 . .
C14 N3 H3A 109.5 . .
C14 N3 H3B 109.5 . .
H3A N3 H3B 109.5 . .
C14 N3 H3C 109.5 . .
H3A N3 H3C 109.5 . .
H3B N3 H3C 109.5 . .
C25 C26 C21 122(2) . .
C25 C26 H17 118.9 . .
C21 C26 H17 118.9 . .
C14 C19 C18 119.0(17) . .
C14 C19 H11 120.5 . .
C18 C19 H11 120.5 . .
C24 C23 C22 114(2) . .
C24 C23 H20 122.9 . .
C22 C23 H20 122.9 . .
C13 C8 C9 121(2) . .
C13 C8 C7 122.1(18) . .
C9 C8 C7 117(2) . .
C26 C25 C24 118.0(19) . .
C26 C25 H18 121.0 . .
C24 C25 H18 121.0 . .
C19 C14 C15 122.0(17) . .
C19 C14 N3 119.1(16) . .
C15 C14 N3 118.9(17) . .
C3 C4 C5 118.9(17) . .
C3 C4 C7 121.0(17) . .
C5 C4 C7 120.1(16) . .
C22 C21 C26 118.1(19) . .
C22 C21 C20 119.5(17) . .
C26 C21 C20 122.5(19) . .
C23 C24 C25 124.2(19) . .
C23 C24 N4 116.9(19) . .
C25 C24 N4 118.8(18) . .
C11 C10 C9 117.9(18) . .
C11 C10 H8 121.0 . .
C9 C10 H8 121.0 . .
C1 C2 C3 118.6(18) . .
C1 C2 H1 120.7 . .
C3 C2 H1 120.7 . .
C11 C12 C13 117.0(19) . .
C11 C12 H9 121.5 . .
C13 C12 H9 121.5 . .
C10 C11 C12 123.4(19) . .
C10 C11 N2 121.2(17) . .
C12 C11 N2 115.4(18) . .
C16 C17 C18 119.6(18) . .
C16 C17 C20 118.9(16) . .
C18 C17 C20 121.3(16) . .
C19 C18 C17 119.7(17) . .
C19 C18 H14 120.2 . .
C17 C18 H14 120.2 . .
C17 C20 C21 115.1(14) . .
C17 C20 H15 108.5 . .
C21 C20 H15 108.5 . .
C17 C20 H16 108.5 . .
C21 C20 H16 108.5 . .
H15 C20 H16 107.5 . .
C17 C16 C15 122.3(18) . .
C17 C16 H13 118.9 . .
C15 C16 H13 118.9 . .
C8 C13 C12 119.2(17) . .
C8 C13 H10 120.4 . .
C12 C13 H10 120.4 . .
C1 C6 C5 118.8(17) . .
C1 C6 H4 120.6 . .
C5 C6 H4 120.6 . .
C14 C15 C16 117.2(19) . .
C14 C15 H12 121.4 . .
C16 C15 H12 121.4 . .
C21 C22 C23 123.2(19) . .
C21 C22 H19 118.4 . .
C23 C22 H19 118.4 . .
C8 C9 C10 121(2) . .
C8 C9 H7 119.3 . .
C10 C9 H7 119.3 . .
C4 C7 C8 118.1(16) . .
C4 C7 H6 107.8 . .
C8 C7 H6 107.8 . .
C4 C7 H5 107.8 . .
C8 C7 H5 107.8 . .
H6 C7 H5 107.1 . .
C4 C3 C2 120.1(18) . .
C4 C3 H2 120.0 . .
C2 C3 H2 120.0 . .
C4 C5 C6 120.3(17) . .
C4 C5 H3 119.8 . .
C6 C5 H3 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.51(2) .
N1 H1A 0.8900 .
N1 H1B 0.8900 .
N1 H1C 0.8900 .
C1 C2 1.34(2) .
C1 C6 1.35(2) .
Cu1 Cl1 2.258(4) 2_556
Cu1 Cl1 2.258(4) .
Cu1 Cl2 2.330(4) .
Cu1 Cl2 2.330(4) 2_556
C1S Cl1S 1.71(7) .
C1S Cl2S 1.71(7) .
C1S H1S 0.9700 .
C1S H2S 0.9700 .
Cl2S Cl2S 1.22(10) 2
C1T Cl2T 1.72(7) .
C1T Cl1T 1.72(7) .
C1T H1TA 0.9700 .
C1T H1TB 0.9700 .
Cl1T C1T 0.93(11) 2_655
Cl1T Cl1T 1.33(10) 2_655
Cl1T Cl2T 2.16(8) 2_655
Cl2T Cl1T 2.16(8) 2_655
N2 C11 1.49(2) .
N2 H2A 0.8900 .
N2 H2B 0.8900 .
N2 H2C 0.8900 .
N4 C24 1.50(2) .
N4 H4A 0.8900 .
N4 H4B 0.8900 .
N4 H4C 0.8900 .
N3 C14 1.47(2) .
N3 H3A 0.8900 .
N3 H3B 0.8900 .
N3 H3C 0.8900 .
C26 C25 1.35(3) .
C26 C21 1.38(2) .
C26 H17 0.9300 .
C19 C14 1.33(3) .
C19 C18 1.41(3) .
C19 H11 0.9300 .
C23 C24 1.36(3) .
C23 C22 1.43(3) .
C23 H20 0.9300 .
C8 C13 1.33(3) .
C8 C9 1.36(3) .
C8 C7 1.55(3) .
C25 C24 1.39(3) .
C25 H18 0.9300 .
C14 C15 1.40(3) .
C4 C3 1.38(2) .
C4 C5 1.39(2) .
C4 C7 1.49(3) .
C21 C22 1.35(3) .
C21 C20 1.54(3) .
C10 C11 1.30(3) .
C10 C9 1.39(3) .
C10 H8 0.9300 .
C2 C3 1.41(3) .
C2 H1 0.9300 .
C12 C11 1.39(3) .
C12 C13 1.42(3) .
C12 H9 0.9300 .
C17 C16 1.30(3) .
C17 C18 1.42(2) .
C17 C20 1.53(2) .
C18 H14 0.9300 .
C20 H15 0.9700 .
C20 H16 0.9700 .
C16 C15 1.42(3) .
C16 H13 0.9300 .
C13 H10 0.9300 .
C6 C5 1.40(3) .
C6 H4 0.9300 .
C15 H12 0.9300 .
C22 H19 0.9300 .
C9 H7 0.9300 .
C7 H6 0.9700 .
C7 H5 0.9700 .
C3 H2 0.9300 .
C5 H3 0.9300 .
