#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:52:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219079.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_7219079
loop_
_publ_author_name
'Neuba, Adam'
'Ortmeyer, Jochen'
'Konieczna, Dagny Dagmara'
'Weigel, Gerwin'
'Flörke, Ulrich'
'Henkel, Gerald'
'Wilhelm, Rene'
_publ_section_title
;
 Synthesis of New Copper(I) Based Linear 1-D-Coordination Polymers with
 Neutral Imidazolinium-Dithiocarboxylate Ligands
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA09033K
_journal_year                    2014
_chemical_formula_moiety         'C18 H18 Br Cu N2 S2'
_chemical_formula_sum            'C18 H18 Br Cu N2 S2'
_chemical_formula_weight         469.91
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.257(2)
_cell_angle_beta                 95.214(2)
_cell_angle_gamma                100.494(2)
_cell_formula_units_Z            2
_cell_length_a                   6.5715(6)
_cell_length_b                   12.1048(11)
_cell_length_c                   12.8077(11)
_cell_measurement_reflns_used    5762
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.99
_cell_volume                     919.82(14)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker AXS SMART APEX'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8746
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    3.588
_exptl_absorpt_correction_T_max  0.5644
_exptl_absorpt_correction_T_min  0.2723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0220
_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)+(0.0316P)²+0.3282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0585
_reflns_number_gt                4068
_reflns_number_total             4366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09033k2.cif
_cod_data_source_block           o2388
_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 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219079
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
Br1 Br 0.32287(2) 0.207224(14) 0.122770(16) 0.02480(6) Uani 1 1 d .
Cu1 Cu 0.39515(3) 0.408517(17) 0.139119(17) 0.01793(6) Uani 1 1 d .
S1 S 0.70675(6) 0.51444(3) 0.13063(3) 0.01705(8) Uani 1 1 d .
S2 S 1.16267(6) 0.52677(3) 0.17380(4) 0.01980(9) Uani 1 1 d .
N1 N 0.8351(2) 0.22911(11) 0.03384(11) 0.0144(2) Uani 1 1 d .
N2 N 0.8461(2) 0.28701(11) 0.21806(11) 0.0146(2) Uani 1 1 d .
C1 C 0.8635(2) 0.32169(13) 0.13245(12) 0.0131(3) Uani 1 1 d .
C2 C 0.7873(3) 0.11266(13) 0.04865(14) 0.0173(3) Uani 1 1 d .
H2A H 0.8904 0.0636 0.0200 0.021 Uiso 1 1 calc R
H2B H 0.6444 0.0646 0.0088 0.021 Uiso 1 1 calc R
C3 C 0.8035(3) 0.15260(14) 0.17804(14) 0.0183(3) Uani 1 1 d .
H3A H 0.6707 0.1193 0.1982 0.022 Uiso 1 1 calc R
H3B H 0.9197 0.1264 0.2103 0.022 Uiso 1 1 calc R
C4 C 0.9094(2) 0.45118(13) 0.14502(12) 0.0135(3) Uani 1 1 d .
C10 C 0.8853(3) 0.23275(15) -0.07333(13) 0.0187(3) Uani 1 1 d .
H10A H 1.0106 0.1992 -0.0902 0.022 Uiso 1 1 calc R
H10B H 0.9193 0.3184 -0.0667 0.022 Uiso 1 1 calc R
C11 C 0.7036(3) 0.16000(14) -0.16993(13) 0.0185(3) Uani 1 1 d .
C12 C 0.5141(3) 0.19557(16) -0.17014(15) 0.0240(3) Uani 1 1 d .
H12A H 0.4980 0.2645 -0.1084 0.029 Uiso 1 1 calc R
C13 C 0.3481(3) 0.13134(18) -0.25975(16) 0.0301(4) Uani 1 1 d .
H13A H 0.2190 0.1561 -0.2590 0.036 Uiso 1 1 calc R
C14 C 0.3712(3) 0.03113(19) -0.35028(17) 0.0358(5) Uani 1 1 d .
H14A H 0.2583 -0.0122 -0.4121 0.043 Uiso 1 1 calc R
C15 C 0.5575(4) -0.00575(18) -0.35080(16) 0.0355(5) Uani 1 1 d .
H15A H 0.5725 -0.0749 -0.4127 0.043 Uiso 1 1 calc R
C16 C 0.7246(3) 0.05837(16) -0.26040(15) 0.0266(4) Uani 1 1 d .
H16A H 0.8527 0.0324 -0.2608 0.032 Uiso 1 1 calc R
C20 C 0.8307(3) 0.36178(15) 0.33405(13) 0.0187(3) Uani 1 1 d .
H20A H 0.6855 0.3399 0.3474 0.022 Uiso 1 1 calc R
H20B H 0.8622 0.4487 0.3446 0.022 Uiso 1 1 calc R
C21 C 0.9824(3) 0.34371(14) 0.41951(13) 0.0186(3) Uani 1 1 d .
C22 C 0.9096(3) 0.29605(16) 0.49658(15) 0.0229(3) Uani 1 1 d .
H22A H 0.7628 0.2742 0.4956 0.028 Uiso 1 1 calc R
C23 C 1.0504(3) 0.28020(17) 0.57529(15) 0.0270(4) Uani 1 1 d .
H23A H 0.9996 0.2477 0.6278 0.032 Uiso 1 1 calc R
C24 C 1.2643(3) 0.31180(16) 0.57692(15) 0.0264(4) Uani 1 1 d .
H24A H 1.3604 0.3005 0.6301 0.032 Uiso 1 1 calc R
C25 C 1.3379(3) 0.36009(18) 0.50056(15) 0.0270(4) Uani 1 1 d .
H25A H 1.4847 0.3827 0.5022 0.032 Uiso 1 1 calc R
C26 C 1.1975(3) 0.37536(17) 0.42186(15) 0.0242(4) Uani 1 1 d .
H26A H 1.2487 0.4076 0.3693 0.029 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'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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
S1 Cu1 S2 110.530(17) . 1_455
S1 Cu1 Br1 125.394(13) . .
S2 Cu1 Br1 124.024(15) 1_455 .
C4 S1 Cu1 114.49(5) . .
C4 S2 Cu1 115.11(5) . 1_655
C1 N1 C10 127.51(13) . .
C1 N1 C2 110.68(12) . .
C10 N1 C2 120.56(12) . .
C1 N2 C20 127.38(13) . .
C1 N2 C3 110.71(12) . .
C20 N2 C3 121.05(13) . .
N2 C1 N1 112.78(13) . .
N2 C1 C4 123.78(13) . .
N1 C1 C4 123.45(13) . .
N1 C2 C3 103.13(12) . .
N1 C2 H2A 111.1 . .
C3 C2 H2A 111.1 . .
N1 C2 H2B 111.1 . .
C3 C2 H2B 111.1 . .
H2A C2 H2B 109.1 . .
N2 C3 C2 102.58(12) . .
N2 C3 H3A 111.3 . .
C2 C3 H3A 111.3 . .
N2 C3 H3B 111.3 . .
C2 C3 H3B 111.3 . .
H3A C3 H3B 109.2 . .
C1 C4 S1 118.50(11) . .
C1 C4 S2 117.95(11) . .
S1 C4 S2 123.55(9) . .
N1 C10 C11 111.25(13) . .
N1 C10 H10A 109.4 . .
C11 C10 H10A 109.4 . .
N1 C10 H10B 109.4 . .
C11 C10 H10B 109.4 . .
H10A C10 H10B 108.0 . .
C12 C11 C16 119.12(16) . .
C12 C11 C10 120.17(14) . .
C16 C11 C10 120.70(15) . .
C13 C12 C11 120.66(17) . .
C13 C12 H12A 119.7 . .
C11 C12 H12A 119.7 . .
C14 C13 C12 119.89(19) . .
C14 C13 H13A 120.1 . .
C12 C13 H13A 120.1 . .
C15 C14 C13 120.09(18) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 120.17(18) . .
C14 C15 H15A 119.9 . .
C16 C15 H15A 119.9 . .
C11 C16 C15 120.07(18) . .
C11 C16 H16A 120.0 . .
C15 C16 H16A 120.0 . .
N2 C20 C21 111.07(13) . .
N2 C20 H20A 109.4 . .
C21 C20 H20A 109.4 . .
N2 C20 H20B 109.4 . .
C21 C20 H20B 109.4 . .
H20A C20 H20B 108.0 . .
C26 C21 C22 119.18(16) . .
C26 C21 C20 119.97(15) . .
C22 C21 C20 120.85(15) . .
C21 C22 C23 120.46(17) . .
C21 C22 H22A 119.8 . .
C23 C22 H22A 119.8 . .
C24 C23 C22 119.97(17) . .
C24 C23 H23A 120.0 . .
C22 C23 H23A 120.0 . .
C23 C24 C25 119.79(16) . .
C23 C24 H24A 120.1 . .
C25 C24 H24A 120.1 . .
C26 C25 C24 120.21(17) . .
C26 C25 H25A 119.9 . .
C24 C25 H25A 119.9 . .
C25 C26 C21 120.40(17) . .
C25 C26 H26A 119.8 . .
C21 C26 H26A 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Cu1 2.3231(3) .
Cu1 S1 2.2436(5) .
Cu1 S2 2.2448(4) 1_455
S1 C4 1.6802(15) .
S2 C4 1.6830(15) .
S2 Cu1 2.2448(4) 1_655
N1 C1 1.3193(19) .
N1 C10 1.455(2) .
N1 C2 1.4713(19) .
N2 C1 1.3155(19) .
N2 C20 1.457(2) .
N2 C3 1.4804(19) .
C1 C4 1.487(2) .
C2 C3 1.536(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C10 C11 1.513(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.389(2) .
C11 C16 1.390(2) .
C12 C13 1.389(3) .
C12 H12A 0.9500 .
C13 C14 1.385(3) .
C13 H13A 0.9500 .
C14 C15 1.377(3) .
C14 H14A 0.9500 .
C15 C16 1.399(3) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C20 C21 1.515(2) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.390(2) .
C21 C22 1.391(2) .
C22 C23 1.395(3) .
C22 H22A 0.9500 .
C23 C24 1.384(3) .
C23 H23A 0.9500 .
C24 C25 1.389(3) .
C24 H24A 0.9500 .
C25 C26 1.389(2) .
C25 H25A 0.9500 .
C26 H26A 0.9500 .
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
S2 Cu1 S1 C4 162.24(6) 1_455
Br1 Cu1 S1 C4 -15.19(6) .
C20 N2 C1 N1 -168.21(14) .
C3 N2 C1 N1 1.19(18) .
C20 N2 C1 C4 11.6(2) .
C3 N2 C1 C4 -179.05(13) .
C10 N1 C1 N2 -165.96(14) .
C2 N1 C1 N2 1.19(18) .
C10 N1 C1 C4 14.3(2) .
C2 N1 C1 C4 -178.57(13) .
C1 N1 C2 C3 -2.88(16) .
C10 N1 C2 C3 165.30(13) .
C1 N2 C3 C2 -2.86(16) .
C20 N2 C3 C2 167.31(13) .
N1 C2 C3 N2 3.27(15) .
N2 C1 C4 S1 -92.56(16) .
N1 C1 C4 S1 87.18(16) .
N2 C1 C4 S2 87.07(16) .
N1 C1 C4 S2 -93.19(16) .
Cu1 S1 C4 C1 15.18(13) .
Cu1 S1 C4 S2 -164.43(7) .
Cu1 S2 C4 C1 17.18(13) 1_655
Cu1 S2 C4 S1 -163.21(7) 1_655
C1 N1 C10 C11 -132.33(16) .
C2 N1 C10 C11 61.64(18) .
N1 C10 C11 C12 64.1(2) .
N1 C10 C11 C16 -117.13(17) .
C16 C11 C12 C13 -0.5(3) .
C10 C11 C12 C13 178.34(16) .
C11 C12 C13 C14 -0.3(3) .
C12 C13 C14 C15 0.8(3) .
C13 C14 C15 C16 -0.5(3) .
C12 C11 C16 C15 0.8(3) .
C10 C11 C16 C15 -178.01(17) .
C14 C15 C16 C11 -0.3(3) .
C1 N2 C20 C21 -131.55(16) .
C3 N2 C20 C21 60.03(19) .
N2 C20 C21 C26 62.8(2) .
N2 C20 C21 C22 -117.44(16) .
C26 C21 C22 C23 0.0(2) .
C20 C21 C22 C23 -179.73(16) .
C21 C22 C23 C24 -0.1(3) .
C22 C23 C24 C25 0.5(3) .
C23 C24 C25 C26 -0.7(3) .
C24 C25 C26 C21 0.7(3) .
C22 C21 C26 C25 -0.3(3) .
C20 C21 C26 C25 179.45(16) .
