#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/17/7201706.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_7201706
loop_
_publ_author_name
'Dobrzycki, Lukasz'
'Woźniak, Krzysztof'
_publ_section_title
;
 Inorganic--organic hybrid salts of diaminobenzenes and related cations
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              577
_journal_paper_doi               10.1039/b713261a
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C10 H17.4 Cl6 Cu2 N2.2'
_chemical_formula_weight         508.24
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 95.672(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.2815(2)
_cell_length_b                   10.2466(6)
_cell_length_c                   13.9250(8)
_cell_measurement_temperature    100(2)
_cell_volume                     891.88(8)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
;
_computing_molecular_graphics    Diamond
_computing_publication_material  SHELXTL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.6479
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_device_type  KM4CCD
_diffrn_measurement_method       'omega scan'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12041
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        2
_diffrn_standards_number         '1 frame'
_exptl_absorpt_coefficient_mu    3.273
_exptl_absorpt_correction_T_max  0.51
_exptl_absorpt_correction_T_min  0.21
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.28cycle4 beta (release 11-11-2005 CrysAlis171 .NET)
(compiled Nov 11 2005,15:50:43)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0232
_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)+(0.0280P)²+0.4879P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0520
_refine_ls_wR_factor_ref         0.0544
_reflns_number_gt                1819
_reflns_number_total             2176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b713261a.txt
_cod_data_source_block           5+CuCl3
_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 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C10 H17.40 Cl6 Cu2 N2.20'
_cod_database_code               7201706
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.26543(3) 0.55782(2) 0.037956(17) 0.01516(8) Uani 1 1 d . . .
Cl1 Cl 0.57652(7) 0.45815(5) 0.10518(3) 0.01931(11) Uani 1 1 d . . .
Cl2 Cl 0.22889(8) 0.65628(5) 0.18114(4) 0.02120(12) Uani 1 1 d . . .
Cl3 Cl 0.02696(7) 0.34215(5) 0.03793(4) 0.01826(11) Uani 1 1 d . . .
N1 N 0.7892(3) 0.94325(18) 0.16480(14) 0.0228(4) Uani 1 1 d . A .
C1 C 0.6368(3) 0.9703(2) 0.07916(15) 0.0206(4) Uani 1 1 d . . .
C2 C 0.5719(4) 1.0980(2) 0.06454(16) 0.0229(5) Uani 1 1 d . . .
C6 C 0.5674(3) 0.8717(2) 0.01563(16) 0.0228(5) Uani 1 1 d . . .
C7 C 1.0167(4) 0.9654(2) 0.14286(19) 0.0257(5) Uani 1 1 d . . .
C8 C 0.7568(4) 0.8119(2) 0.20872(18) 0.0294(5) Uani 1 1 d . . .
N2 N 0.729(3) 0.7020(18) 0.2301(13) 0.022(4) Uiso 0.10 1 d P A 1
H8A H 0.592(5) 0.796(3) 0.219(2) 0.035(8) Uiso 0.90 1 d P . .
H8B H 0.849(5) 0.808(3) 0.271(2) 0.036(8) Uiso 0.90 1 d P . .
H8C H 0.808(4) 0.736(3) 0.163(2) 0.028(7) Uiso 0.90 1 d P . .
H7C H 1.029(4) 1.058(2) 0.1179(18) 0.028(6) Uiso 1 1 d . . .
H7A H 1.097(5) 0.952(3) 0.197(2) 0.038(8) Uiso 1 1 d . . .
H2 H 0.618(4) 1.164(2) 0.1074(18) 0.027(6) Uiso 1 1 d . . .
H7B H 1.047(4) 0.901(2) 0.0924(18) 0.024(6) Uiso 1 1 d . . .
H6 H 0.617(4) 0.788(3) 0.0260(19) 0.036(7) Uiso 1 1 d . . .
H1N H 0.758(4) 1.010(3) 0.211(2) 0.036(7) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.01151(12) 0.01799(13) 0.01575(13) 0.00074(9) 0.00020(9) 0.00310(9)
Cl1 0.0138(2) 0.0284(3) 0.0154(2) 0.00241(19) 0.00013(18) 0.00595(18)
Cl2 0.0256(2) 0.0203(2) 0.0179(2) -0.00113(19) 0.00293(19) 0.0045(2)
Cl3 0.0122(2) 0.0183(2) 0.0235(3) 0.00196(19) -0.00201(18) 0.00271(17)
N1 0.0213(9) 0.0228(9) 0.0238(10) 0.0006(8) -0.0007(7) 0.0025(7)
C1 0.0167(9) 0.0236(10) 0.0208(11) 0.0028(8) -0.0015(8) 0.0013(8)
C2 0.0258(11) 0.0207(10) 0.0219(11) -0.0038(9) 0.0001(9) -0.0014(9)
C6 0.0227(10) 0.0178(11) 0.0279(12) 0.0013(9) 0.0023(9) 0.0063(8)
C7 0.0190(10) 0.0268(12) 0.0307(13) 0.0035(10) -0.0005(10) 0.0016(9)
C8 0.0261(12) 0.0333(13) 0.0282(13) 0.0023(10) -0.0004(10) 0.0024(10)
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'
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
_geom_angle_publ_flag
Cl2 Cu1 Cl3 93.49(2) . 3_565 ?
Cl2 Cu1 Cl1 151.27(2) . 3_665 ?
Cl3 Cu1 Cl1 91.558(19) 3_565 3_665 ?
Cl2 Cu1 Cl1 89.740(19) . . ?
Cl3 Cu1 Cl1 175.76(2) 3_565 . ?
Cl1 Cu1 Cl1 84.294(19) 3_665 . ?
Cl2 Cu1 Cl3 105.249(19) . . ?
Cl3 Cu1 Cl3 86.880(18) 3_565 . ?
Cl1 Cu1 Cl3 103.258(19) 3_665 . ?
Cl1 Cu1 Cl3 94.930(18) . . ?
Cu1 Cl1 Cu1 95.706(19) 3_665 . ?
Cu1 Cl3 Cu1 93.120(18) 3_565 . ?
C1 N1 C8 113.17(17) . . ?
C1 N1 C7 111.04(18) . . ?
C8 N1 C7 112.77(17) . . ?
C1 N1 H1N 104.1(16) . . ?
C8 N1 H1N 108.6(16) . . ?
C7 N1 H1N 106.5(16) . . ?
C2 C1 C6 121.88(19) . . ?
C2 C1 N1 117.03(19) . . ?
C6 C1 N1 121.06(19) . . ?
C1 C2 C6 119.1(2) . 3_675 ?
C1 C2 H2 121.7(16) . . ?
C6 C2 H2 119.3(15) 3_675 . ?
C2 C6 C1 119.04(19) 3_675 . ?
C2 C6 H6 121.0(17) 3_675 . ?
C1 C6 H6 120.0(17) . . ?
N1 C7 H7C 108.4(15) . . ?
N1 C7 H7A 105.9(19) . . ?
H7C C7 H7A 113(2) . . ?
N1 C7 H7B 106.9(14) . . ?
H7C C7 H7B 111(2) . . ?
H7A C7 H7B 112(2) . . ?
N2 C8 N1 170.6(9) . . ?
N1 C8 H8A 111.3(15) . . ?
N1 C8 H8B 107.5(17) . . ?
H8A C8 H8B 111(2) . . ?
N1 C8 H8C 110.4(15) . . ?
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
Cu1 Cl2 2.2663(5) . ?
Cu1 Cl3 2.2709(5) 3_565 ?
Cu1 Cl1 2.3187(5) 3_665 ?
Cu1 Cl1 2.3187(5) . ?
Cu1 Cl3 2.6697(5) . ?
Cl1 Cu1 2.3187(5) 3_665 ?
Cl3 Cu1 2.2709(5) 3_565 ?
N1 C1 1.480(3) . ?
N1 C8 1.500(3) . ?
N1 C7 1.508(3) . ?
N1 H1N 0.97(3) . ?
C1 C2 1.380(3) . ?
C1 C6 1.385(3) . ?
C2 C6 1.384(3) 3_675 ?
C2 H2 0.93(3) . ?
C6 C2 1.384(3) 3_675 ?
C6 H6 0.91(3) . ?
C7 H7C 1.01(3) . ?
C7 H7A 0.88(3) . ?
C7 H7B 1.00(3) . ?
C8 N2 1.182(18) . ?
C8 H8A 1.07(3) . ?
C8 H8B 1.00(3) . ?
C8 H8C 1.07(3) . ?
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
N1 H1N Cl2 0.97(3) 2.12(3) 3.071(2) 166(2) 2_655
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 Cu1 Cl1 Cu1 -151.85(2) . . . 3_665 ?
Cl3 Cu1 Cl1 Cu1 -12.2(3) 3_565 . . 3_665 ?
Cl1 Cu1 Cl1 Cu1 0.0 3_665 . . 3_665 ?
Cl3 Cu1 Cl1 Cu1 102.87(2) . . . 3_665 ?
Cl2 Cu1 Cl3 Cu1 92.77(2) . . . 3_565 ?
Cl3 Cu1 Cl3 Cu1 0.0 3_565 . . 3_565 ?
Cl1 Cu1 Cl3 Cu1 -90.87(2) 3_665 . . 3_565 ?
Cl1 Cu1 Cl3 Cu1 -176.15(2) . . . 3_565 ?
C8 N1 C1 C2 146.4(2) . . . . ?
C7 N1 C1 C2 -85.6(2) . . . . ?
C8 N1 C1 C6 -35.1(3) . . . . ?
C7 N1 C1 C6 92.9(2) . . . . ?
C6 C1 C2 C6 0.3(4) . . . 3_675 ?
N1 C1 C2 C6 178.8(2) . . . 3_675 ?
C2 C1 C6 C2 -0.3(4) . . . 3_675 ?
N1 C1 C6 C2 -178.7(2) . . . 3_675 ?
C1 N1 C8 N2 45(6) . . . . ?
C7 N1 C8 N2 -82(6) . . . . ?
