#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:45:39 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180354 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/23/7202307.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_7202307
loop_
_publ_author_name
'Adams, Christopher J.'
'Kurawa, Mukhtar A.'
'Lusi, Matteo'
'Orpen, A. Guy'
_publ_section_title
;
 Solid state synthesis of coordination compounds from basic metal salts
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1790
_journal_paper_doi               10.1039/b809950b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C6 H10 Cl4 Cu N4'
_chemical_formula_weight         343.52
_chemical_name_systematic
;
?
;
_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                85.153(11)
_cell_angle_beta                 88.936(11)
_cell_angle_gamma                86.470(11)
_cell_formula_units_Z            4
_cell_length_a                   7.7642(5)
_cell_length_b                   11.3537(7)
_cell_length_c                   14.8141(9)
_cell_measurement_reflns_used    4726
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.36
_cell_volume                     1298.64(14)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SHELXTL (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0409
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13909
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.5677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       plate
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0366
_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)+(0.0265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0768
_reflns_number_gt                4287
_reflns_number_total             5909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809950b.txt
_cod_data_source_block           3LT
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7202307
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
Cu1 Cu 0.51223(5) 0.25630(3) 0.47079(2) 0.02370(10) Uani 1 1 d . . .
Cu2 Cu 0.03763(5) 0.24593(3) 0.98690(2) 0.02361(10) Uani 1 1 d . . .
Cl1 Cl 0.78274(10) 0.18294(7) 0.45002(5) 0.03113(19) Uani 1 1 d . . .
Cl2 Cl 0.54291(10) 0.34222(8) 0.60068(5) 0.0334(2) Uani 1 1 d . . .
Cl3 Cl 0.25735(10) 0.17730(8) 0.51091(5) 0.03080(19) Uani 1 1 d . . .
Cl4 Cl 0.44876(10) 0.31506(7) 0.32646(5) 0.02863(18) Uani 1 1 d . . .
Cl5 Cl 0.30705(10) 0.17469(7) 1.02299(5) 0.02987(19) Uani 1 1 d . . .
Cl6 Cl 0.08715(10) 0.32113(7) 0.84469(5) 0.03027(19) Uani 1 1 d . . .
Cl7 Cl -0.21654(10) 0.16766(7) 0.96607(5) 0.02899(19) Uani 1 1 d . . .
Cl8 Cl -0.02454(10) 0.32374(8) 1.12004(5) 0.0332(2) Uani 1 1 d . . .
C1 C 0.2901(5) 0.9095(3) 0.7760(3) 0.0506(11) Uani 1 1 d . . .
H1A H 0.2371 0.8361 0.7779 0.061 Uiso 1 1 calc R . .
C2 C 0.4038(5) 1.0655(4) 0.8171(2) 0.0460(10) Uani 1 1 d . . .
H2A H 0.4451 1.1220 0.8539 0.055 Uiso 1 1 calc R . .
C3 C 0.4075(4) 1.0713(3) 0.7276(2) 0.0368(8) Uani 1 1 d . . .
H3A H 0.4522 1.1326 0.6880 0.044 Uiso 1 1 calc R . .
C4 C 0.1475(4) 0.5216(3) 0.6456(2) 0.0345(8) Uani 1 1 d . . .
H4A H 0.2516 0.5551 0.6601 0.041 Uiso 1 1 calc R . .
C5 C -0.0121(5) 0.5678(3) 0.6568(2) 0.0369(8) Uani 1 1 d . . .
H5A H -0.0439 0.6414 0.6805 0.044 Uiso 1 1 calc R . .
C6 C -0.0318(5) 0.3998(3) 0.5992(2) 0.0328(8) Uani 1 1 d . . .
H6A H -0.0772 0.3335 0.5751 0.039 Uiso 1 1 calc R . .
C7 C 0.5094(6) 0.4233(3) 0.8447(2) 0.0491(11) Uani 1 1 d . . .
H7A H 0.4901 0.3503 0.8207 0.059 Uiso 1 1 calc R . .
C8 C 0.6621(5) 0.4669(4) 0.8571(2) 0.0467(10) Uani 1 1 d . . .
H8A H 0.7726 0.4315 0.8436 0.056 Uiso 1 1 calc R . .
C9 C 0.4613(5) 0.5906(3) 0.9013(2) 0.0386(9) Uani 1 1 d . . .
H9A H 0.4027 0.6577 0.9246 0.046 Uiso 1 1 calc R . .
C10 C 0.2088(4) 0.0918(3) 0.2469(2) 0.0352(8) Uani 1 1 d . . .
H10A H 0.2605 0.1623 0.2245 0.042 Uiso 1 1 calc R . .
C11 C 0.0980(5) -0.0446(4) 0.3381(2) 0.0449(10) Uani 1 1 d . . .
H11A H 0.0583 -0.0865 0.3920 0.054 Uiso 1 1 calc R . .
C12 C 0.0928(5) -0.0792(3) 0.2535(2) 0.0389(9) Uani 1 1 d . . .
H12A H 0.0491 -0.1499 0.2357 0.047 Uiso 1 1 calc R . .
N1 N 0.3303(4) 0.9644(3) 0.84609(19) 0.0510(9) Uani 1 1 d . . .
H1B H 0.3123 0.9393 0.9031 0.061 Uiso 1 1 calc R . .
N2 N 0.3355(4) 0.9733(3) 0.70297(19) 0.0405(8) Uani 1 1 d . . .
H2B H 0.3216 0.9556 0.6470 0.049 Uiso 1 1 calc R . .
N3 N -0.1215(3) 0.4900(3) 0.62803(17) 0.0333(7) Uani 1 1 d . . .
H3B H -0.2348 0.4993 0.6288 0.040 Uiso 1 1 calc R . .
N4 N 0.1320(4) 0.4165(3) 0.60918(17) 0.0332(7) Uani 1 1 d . . .
H4B H 0.2184 0.3675 0.5946 0.040 Uiso 1 1 calc R . .
N5 N 0.6275(4) 0.5727(3) 0.89297(18) 0.0415(8) Uani 1 1 d . . .
H5B H 0.7048 0.6208 0.9080 0.050 Uiso 1 1 calc R . .
N6 N 0.3894(4) 0.5015(3) 0.87241(18) 0.0399(8) Uani 1 1 d . . .
H6B H 0.2774 0.4936 0.8712 0.048 Uiso 1 1 calc R . .
N7 N 0.1704(4) 0.0610(3) 0.33175(17) 0.0382(7) Uani 1 1 d . . .
H7B H 0.1891 0.1027 0.3776 0.046 Uiso 1 1 calc R . .
N8 N 0.1631(4) 0.0081(3) 0.19854(17) 0.0342(7) Uani 1 1 d . . .
H8B H 0.1758 0.0081 0.1394 0.041 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 0.0033 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
Cl1 Cu1 Cl4 98.83(3) . . ?
Cl1 Cu1 Cl2 100.03(3) . . ?
Cl4 Cu1 Cl2 137.09(4) . . ?
Cl1 Cu1 Cl3 134.97(4) . . ?
Cl4 Cu1 Cl3 97.68(3) . . ?
Cl2 Cu1 Cl3 95.60(3) . . ?
Cl6 Cu2 Cl7 98.91(3) . . ?
Cl6 Cu2 Cl5 99.31(3) . . ?
Cl7 Cu2 Cl5 135.90(4) . . ?
Cl6 Cu2 Cl8 134.86(4) . . ?
Cl7 Cu2 Cl8 98.62(3) . . ?
Cl5 Cu2 Cl8 96.26(3) . . ?
N2 C1 N1 108.0(4) . . ?
N2 C1 H1A 126.0 . . ?
N1 C1 H1A 126.0 . . ?
C3 C2 N1 107.0(3) . . ?
C3 C2 H2A 126.5 . . ?
N1 C2 H2A 126.5 . . ?
C2 C3 N2 107.1(3) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
C5 C4 N4 106.3(3) . . ?
C5 C4 H4A 126.8 . . ?
N4 C4 H4A 126.8 . . ?
C4 C5 N3 107.1(3) . . ?
C4 C5 H5A 126.4 . . ?
N3 C5 H5A 126.4 . . ?
N3 C6 N4 108.1(3) . . ?
N3 C6 H6A 126.0 . . ?
N4 C6 H6A 126.0 . . ?
N6 C7 C8 106.9(3) . . ?
N6 C7 H7A 126.5 . . ?
C8 C7 H7A 126.5 . . ?
C7 C8 N5 106.1(3) . . ?
C7 C8 H8A 126.9 . . ?
N5 C8 H8A 126.9 . . ?
N6 C9 N5 108.3(3) . . ?
N6 C9 H9A 125.9 . . ?
N5 C9 H9A 125.9 . . ?
N8 C10 N7 107.8(3) . . ?
N8 C10 H10A 126.1 . . ?
N7 C10 H10A 126.1 . . ?
C12 C11 N7 106.9(3) . . ?
C12 C11 H11A 126.6 . . ?
N7 C11 H11A 126.6 . . ?
C11 C12 N8 105.9(3) . . ?
C11 C12 H12A 127.0 . . ?
N8 C12 H12A 127.0 . . ?
C1 N1 C2 109.1(3) . . ?
C1 N1 H1B 125.4 . . ?
C2 N1 H1B 125.4 . . ?
C1 N2 C3 108.7(3) . . ?
C1 N2 H2B 125.6 . . ?
C3 N2 H2B 125.6 . . ?
C6 N3 C5 109.2(3) . . ?
C6 N3 H3B 125.4 . . ?
C5 N3 H3B 125.4 . . ?
C6 N4 C4 109.3(3) . . ?
C6 N4 H4B 125.4 . . ?
C4 N4 H4B 125.4 . . ?
C9 N5 C8 108.7(3) . . ?
C9 N5 H5B 125.7 . . ?
C8 N5 H5B 125.7 . . ?
C9 N6 C7 110.1(3) . . ?
C9 N6 H6B 125.0 . . ?
C7 N6 H6B 125.0 . . ?
C10 N7 C11 109.7(3) . . ?
C10 N7 H7B 125.2 . . ?
C11 N7 H7B 125.2 . . ?
C10 N8 C12 109.8(3) . . ?
C10 N8 H8B 125.1 . . ?
C12 N8 H8B 125.1 . . ?
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 Cl1 2.2369(9) . ?
Cu1 Cl4 2.2399(8) . ?
Cu1 Cl2 2.2525(8) . ?
Cu1 Cl3 2.2713(8) . ?
Cu2 Cl6 2.2408(8) . ?
Cu2 Cl7 2.2503(8) . ?
Cu2 Cl5 2.2530(9) . ?
Cu2 Cl8 2.2605(8) . ?
C1 N2 1.306(5) . ?
C1 N1 1.307(5) . ?
C1 H1A 0.9500 . ?
C2 C3 1.321(4) . ?
C2 N1 1.348(5) . ?
C2 H2A 0.9500 . ?
C3 N2 1.355(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.329(5) . ?
C4 N4 1.363(4) . ?
C4 H4A 0.9500 . ?
C5 N3 1.361(4) . ?
C5 H5A 0.9500 . ?
C6 N3 1.300(4) . ?
C6 N4 1.310(4) . ?
C6 H6A 0.9500 . ?
C7 N6 1.331(5) . ?
C7 C8 1.334(5) . ?
C7 H7A 0.9500 . ?
C8 N5 1.364(5) . ?
C8 H8A 0.9500 . ?
C9 N6 1.292(4) . ?
C9 N5 1.299(4) . ?
C9 H9A 0.9500 . ?
C10 N8 1.306(4) . ?
C10 N7 1.310(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.348(4) . ?
C11 N7 1.351(5) . ?
C11 H11A 0.9500 . ?
C12 N8 1.362(4) . ?
C12 H12A 0.9500 . ?
N1 H1B 0.8800 . ?
N2 H2B 0.8800 . ?
N3 H3B 0.8800 . ?
N4 H4B 0.8800 . ?
N5 H5B 0.8800 . ?
N6 H6B 0.8800 . ?
N7 H7B 0.8800 . ?
N8 H8B 0.8800 . ?
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
N1 C2 C3 N2 0.2(4) . . . . ?
N4 C4 C5 N3 0.6(4) . . . . ?
N6 C7 C8 N5 0.1(4) . . . . ?
N7 C11 C12 N8 -0.1(4) . . . . ?
N2 C1 N1 C2 -0.3(4) . . . . ?
C3 C2 N1 C1 0.1(4) . . . . ?
N1 C1 N2 C3 0.3(4) . . . . ?
C2 C3 N2 C1 -0.3(4) . . . . ?
N4 C6 N3 C5 0.5(4) . . . . ?
C4 C5 N3 C6 -0.7(4) . . . . ?
N3 C6 N4 C4 -0.1(4) . . . . ?
C5 C4 N4 C6 -0.3(4) . . . . ?
N6 C9 N5 C8 0.0(4) . . . . ?
C7 C8 N5 C9 -0.1(4) . . . . ?
N5 C9 N6 C7 0.1(4) . . . . ?
C8 C7 N6 C9 -0.1(4) . . . . ?
N8 C10 N7 C11 -0.2(4) . . . . ?
C12 C11 N7 C10 0.2(4) . . . . ?
N7 C10 N8 C12 0.2(4) . . . . ?
C11 C12 N8 C10 -0.1(4) . . . . ?
