#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:52:11 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180521 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/90/7219078.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_7219078
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 Cl Cu N2 S2'
_chemical_formula_sum            'C18 H18 Cl Cu N2 S2'
_chemical_formula_weight         425.45
_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                111.713(2)
_cell_angle_beta                 95.419(3)
_cell_angle_gamma                100.495(3)
_cell_formula_units_Z            2
_cell_length_a                   6.4888(9)
_cell_length_b                   12.0393(16)
_cell_length_c                   12.8648(17)
_cell_measurement_reflns_used    1355
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.26
_cell_measurement_theta_min      3.01
_cell_volume                     903.6(2)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.1154
_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            8475
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    1.589
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_correction_T_min  0.5349
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4293
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.751
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0405
_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)+(0.0169P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0625
_refine_ls_wR_factor_ref         0.0715
_reflns_number_gt                2754
_reflns_number_total             4293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra09033k2.cif
_cod_data_source_block           n2225
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7219078
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
Cl1 Cl 0.32242(12) 0.20850(7) 0.11662(8) 0.0278(2) Uani 1 1 d .
Cu1 Cu 0.39313(6) 0.40157(4) 0.13745(3) 0.01920(11) Uani 1 1 d .
S1 S 0.70426(12) 0.51291(7) 0.12965(7) 0.01826(18) Uani 1 1 d .
S2 S 1.16690(12) 0.52591(7) 0.17682(7) 0.02043(19) Uani 1 1 d .
N1 N 0.8358(4) 0.2265(2) 0.0311(2) 0.0140(5) Uani 1 1 d .
N2 N 0.8418(4) 0.2821(2) 0.2140(2) 0.0151(6) Uani 1 1 d .
C1 C 0.8621(4) 0.3192(3) 0.1301(3) 0.0120(6) Uani 1 1 d .
C2 C 0.7877(5) 0.1087(3) 0.0431(3) 0.0178(7) Uani 1 1 d .
H2A H 0.8949 0.0609 0.0159 0.021 Uiso 1 1 calc R
H2B H 0.6446 0.0590 0.0003 0.021 Uiso 1 1 calc R
C3 C 0.7969(5) 0.1468(3) 0.1711(2) 0.0186(7) Uani 1 1 d .
H3A H 0.6596 0.1128 0.1881 0.022 Uiso 1 1 calc R
H3B H 0.9118 0.1195 0.2044 0.022 Uiso 1 1 calc R
C4 C 0.9102(4) 0.4501(3) 0.1454(2) 0.0141(6) Uani 1 1 d .
C10 C 0.8879(5) 0.2316(3) -0.0752(2) 0.0183(7) Uani 1 1 d .
H10A H 1.0146 0.1977 -0.0922 0.022 Uiso 1 1 calc R
H10B H 0.9233 0.3184 -0.0668 0.022 Uiso 1 1 calc R
C11 C 0.7037(5) 0.1591(3) -0.1729(3) 0.0182(7) Uani 1 1 d .
C12 C 0.5127(5) 0.1954(3) -0.1726(3) 0.0213(7) Uani 1 1 d .
H12A H 0.4964 0.2645 -0.1101 0.026 Uiso 1 1 calc R
C13 C 0.3468(5) 0.1318(3) -0.2623(3) 0.0267(8) Uani 1 1 d .
H13A H 0.2170 0.1578 -0.2618 0.032 Uiso 1 1 calc R
C14 C 0.3674(6) 0.0309(3) -0.3529(3) 0.0331(9) Uani 1 1 d .
H14A H 0.2521 -0.0125 -0.4147 0.040 Uiso 1 1 calc R
C15 C 0.5548(6) -0.0072(3) -0.3540(3) 0.0338(9) Uani 1 1 d .
H15A H 0.5693 -0.0770 -0.4164 0.041 Uiso 1 1 calc R
C16 C 0.7227(5) 0.0568(3) -0.2634(3) 0.0266(8) Uani 1 1 d .
H16A H 0.8518 0.0301 -0.2637 0.032 Uiso 1 1 calc R
C20 C 0.8235(5) 0.3556(3) 0.3298(2) 0.0188(7) Uani 1 1 d .
H20A H 0.6764 0.3311 0.3418 0.023 Uiso 1 1 calc R
H20B H 0.8517 0.4434 0.3416 0.023 Uiso 1 1 calc R
C21 C 0.9785(5) 0.3396(3) 0.4158(3) 0.0189(7) Uani 1 1 d .
C22 C 0.9079(5) 0.2946(3) 0.4943(3) 0.0224(8) Uani 1 1 d .
H22A H 0.7594 0.2721 0.4934 0.027 Uiso 1 1 calc R
C23 C 1.0507(5) 0.2819(3) 0.5741(3) 0.0264(8) Uani 1 1 d .
H23A H 1.0001 0.2515 0.6277 0.032 Uiso 1 1 calc R
C24 C 1.2666(5) 0.3136(3) 0.5754(3) 0.0265(8) Uani 1 1 d .
H24A H 1.3652 0.3042 0.6292 0.032 Uiso 1 1 calc R
C25 C 1.3385(5) 0.3590(3) 0.4977(3) 0.0292(8) Uani 1 1 d .
H25A H 1.4871 0.3820 0.4990 0.035 Uiso 1 1 calc R
C26 C 1.1956(5) 0.3713(3) 0.4181(3) 0.0269(8) Uani 1 1 d .
H26A H 1.2466 0.4018 0.3646 0.032 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'
Cl Cl 0.1484 0.1585 '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 107.41(3) . 1_455
S1 Cu1 Cl1 126.89(3) . .
S2 Cu1 Cl1 125.66(3) 1_455 .
C4 S1 Cu1 112.77(10) . .
C4 S2 Cu1 113.52(11) . 1_655
C1 N1 C10 127.5(2) . .
C1 N1 C2 111.0(2) . .
C10 N1 C2 120.3(2) . .
C1 N2 C20 127.3(2) . .
C1 N2 C3 110.7(2) . .
C20 N2 C3 121.0(2) . .
N1 C1 N2 112.2(2) . .
N1 C1 C4 123.8(3) . .
N2 C1 C4 124.0(3) . .
N1 C2 C3 103.2(2) . .
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 102.7(2) . .
N2 C3 H3A 111.2 . .
C2 C3 H3A 111.2 . .
N2 C3 H3B 111.2 . .
C2 C3 H3B 111.2 . .
H3A C3 H3B 109.1 . .
C1 C4 S2 117.9(2) . .
C1 C4 S1 117.9(2) . .
S2 C4 S1 124.18(18) . .
N1 C10 C11 111.2(2) . .
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 119.0(3) . .
C12 C11 C10 120.0(3) . .
C16 C11 C10 121.0(3) . .
C11 C12 C13 120.3(3) . .
C11 C12 H12A 119.9 . .
C13 C12 H12A 119.9 . .
C12 C13 C14 120.5(3) . .
C12 C13 H13A 119.7 . .
C14 C13 H13A 119.7 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14A 120.0 . .
C13 C14 H14A 120.0 . .
C14 C15 C16 119.6(3) . .
C14 C15 H15A 120.2 . .
C16 C15 H15A 120.2 . .
C11 C16 C15 120.6(3) . .
C11 C16 H16A 119.7 . .
C15 C16 H16A 119.7 . .
N2 C20 C21 111.5(2) . .
N2 C20 H20A 109.3 . .
C21 C20 H20A 109.3 . .
N2 C20 H20B 109.3 . .
C21 C20 H20B 109.3 . .
H20A C20 H20B 108.0 . .
C26 C21 C22 118.7(3) . .
C26 C21 C20 120.1(3) . .
C22 C21 C20 121.3(3) . .
C23 C22 C21 121.0(3) . .
C23 C22 H22A 119.5 . .
C21 C22 H22A 119.5 . .
C24 C23 C22 119.8(3) . .
C24 C23 H23A 120.1 . .
C22 C23 H23A 120.1 . .
C23 C24 C25 119.6(3) . .
C23 C24 H24A 120.2 . .
C25 C24 H24A 120.2 . .
C26 C25 C24 120.5(3) . .
C26 C25 H25A 119.8 . .
C24 C25 H25A 119.8 . .
C21 C26 C25 120.5(3) . .
C21 C26 H26A 119.8 . .
C25 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
Cl1 Cu1 2.1938(9) .
Cu1 S1 2.2437(8) .
Cu1 S2 2.2433(9) 1_455
S1 C4 1.682(3) .
S2 C4 1.678(3) .
S2 Cu1 2.2433(9) 1_655
N1 C1 1.317(4) .
N1 C10 1.458(3) .
N1 C2 1.465(3) .
N2 C1 1.322(3) .
N2 C20 1.454(4) .
N2 C3 1.474(4) .
C1 C4 1.482(4) .
C2 C3 1.530(4) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C10 C11 1.515(4) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.387(4) .
C11 C16 1.382(4) .
C12 C13 1.374(4) .
C12 H12A 0.9500 .
C13 C14 1.376(5) .
C13 H13A 0.9500 .
C14 C15 1.375(5) .
C14 H14A 0.9500 .
C15 C16 1.389(4) .
C15 H15A 0.9500 .
C16 H16A 0.9500 .
C20 C21 1.514(4) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C26 1.385(4) .
C21 C22 1.387(4) .
C22 C23 1.387(4) .
C22 H22A 0.9500 .
C23 C24 1.380(4) .
C23 H23A 0.9500 .
C24 C25 1.385(4) .
C24 H24A 0.9500 .
C25 C26 1.383(4) .
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 160.38(11) 1_455
Cl1 Cu1 S1 C4 -17.68(12) .
C10 N1 C1 N2 -166.6(3) .
C2 N1 C1 N2 1.0(3) .
C10 N1 C1 C4 13.0(5) .
C2 N1 C1 C4 -179.3(2) .
C20 N2 C1 N1 -168.4(3) .
C3 N2 C1 N1 0.4(3) .
C20 N2 C1 C4 12.0(4) .
C3 N2 C1 C4 -179.2(3) .
C1 N1 C2 C3 -1.9(3) .
C10 N1 C2 C3 166.7(2) .
C1 N2 C3 C2 -1.5(3) .
C20 N2 C3 C2 168.1(2) .
N1 C2 C3 N2 1.9(3) .
N1 C1 C4 S2 -92.5(3) .
N2 C1 C4 S2 87.1(3) .
N1 C1 C4 S1 87.2(3) .
N2 C1 C4 S1 -93.2(3) .
Cu1 S2 C4 C1 18.0(3) 1_655
Cu1 S2 C4 S1 -161.75(14) 1_655
Cu1 S1 C4 C1 16.6(3) .
Cu1 S1 C4 S2 -163.67(14) .
C1 N1 C10 C11 -131.3(3) .
C2 N1 C10 C11 62.1(3) .
N1 C10 C11 C12 64.0(4) .
N1 C10 C11 C16 -116.3(3) .
C16 C11 C12 C13 -1.3(4) .
C10 C11 C12 C13 178.4(3) .
C11 C12 C13 C14 0.6(5) .
C12 C13 C14 C15 0.1(5) .
C13 C14 C15 C16 -0.1(5) .
C12 C11 C16 C15 1.4(5) .
C10 C11 C16 C15 -178.3(3) .
C14 C15 C16 C11 -0.7(5) .
C1 N2 C20 C21 -130.1(3) .
C3 N2 C20 C21 62.2(3) .
N2 C20 C21 C26 60.8(4) .
N2 C20 C21 C22 -120.0(3) .
C26 C21 C22 C23 0.3(5) .
C20 C21 C22 C23 -179.0(3) .
C21 C22 C23 C24 -0.5(5) .
C22 C23 C24 C25 0.7(5) .
C23 C24 C25 C26 -0.9(5) .
C22 C21 C26 C25 -0.4(5) .
C20 C21 C26 C25 178.9(3) .
C24 C25 C26 C21 0.7(5) .
