#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:34:18 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180343 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/12/7201270.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_7201270
loop_
_publ_author_name
'Reyes-Martínez, Reyna'
'Höpfl, Herbert'
'Godoy-Alcántar, Carolina'
'Medrano, Felipe'
'Tlahuext, Hugo'
_publ_section_title
;
 Comparative analysis of M--O, M--S and cation--π(arene) interactions
 in the alkali metal (Na+, K+, Rb+, Cs+) bis-dithiocarbamate salts of
 N,N′-dibenzyl-1,2-ethylenediamine
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              2417
_journal_paper_doi               10.1039/b907160a
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C18 H20 N2 O Rb2 S4'
_chemical_formula_sum            'C18 H20 N2 O Rb2 S4'
_chemical_formula_weight         579.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 108.530(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.895(2)
_cell_length_b                   6.4024(7)
_cell_length_c                   17.4640(19)
_cell_measurement_reflns_used    2779
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.46
_cell_volume                     2321.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8289
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    4.587
_exptl_absorpt_correction_T_max  0.459
_exptl_absorpt_correction_T_min  0.195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.237
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.234
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0652
_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)+(0.0426P)²+6.3074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1263
_reflns_number_gt                1757
_reflns_number_total             2051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907160a.txt
_cod_data_source_block           3reynam
_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      C2/c
_cod_database_code               7201270
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C1 C 0.1154(3) 0.7108(8) 0.4520(3) 0.0394(13) Uani 1 1 d . . .
C2 C 0.2295(3) 0.7184(9) 0.4584(3) 0.0448(14) Uani 1 1 d . . .
H2A H 0.2499 0.7640 0.4195 0.054 Uiso 1 1 calc R . .
H2B H 0.2262 0.5673 0.4556 0.054 Uiso 1 1 calc R . .
C3 C 0.1599(3) 1.0164(8) 0.4007(3) 0.0467(14) Uani 1 1 d . . .
H3A H 0.1955 1.1013 0.4330 0.056 Uiso 1 1 calc R . .
H3B H 0.1203 1.0816 0.4020 0.056 Uiso 1 1 calc R . .
C4 C 0.1609(3) 1.0134(9) 0.3146(3) 0.0436(14) Uani 1 1 d . . .
C5 C 0.1385(3) 0.8479(10) 0.2635(4) 0.0558(17) Uani 1 1 d . . .
H5 H 0.1229 0.7293 0.2818 0.067 Uiso 1 1 calc R . .
C6 C 0.1391(3) 0.8575(12) 0.1849(4) 0.0644(19) Uani 1 1 d . . .
H6 H 0.1235 0.7449 0.1506 0.077 Uiso 1 1 calc R . .
C7 C 0.1619(3) 1.0268(13) 0.1566(4) 0.066(2) Uani 1 1 d . . .
H7 H 0.1625 1.0299 0.1036 0.079 Uiso 1 1 calc R . .
C8 C 0.1840(3) 1.1934(12) 0.2067(4) 0.069(2) Uani 1 1 d . . .
H8 H 0.1991 1.3117 0.1876 0.082 Uiso 1 1 calc R . .
C9 C 0.1841(3) 1.1865(10) 0.2853(4) 0.0564(16) Uani 1 1 d . . .
H9 H 0.1999 1.2996 0.3192 0.068 Uiso 1 1 calc R . .
N1 N 0.1648(2) 0.8078(7) 0.4371(3) 0.0420(11) Uani 1 1 d . . .
Rb1 Rb 0.02257(3) 0.68956(10) 0.60242(4) 0.0613(3) Uani 1 1 d D . .
S1 S 0.12887(7) 0.4811(2) 0.50467(10) 0.0478(4) Uani 1 1 d . . .
S2 S 0.03912(7) 0.8151(3) 0.41819(11) 0.0559(4) Uani 1 1 d . . .
O1 O 0.0000 0.4648(19) 0.7500 0.082(4) Uani 0.608(13) 2 d SPD . 1
H11 H -0.029(3) 0.555(10) 0.734(4) 0.124 Uiso 0.304(7) 1 d PD . 1
H12 H -0.018(4) 0.347(6) 0.7389(16) 0.124 Uiso 0.304(7) 1 d PD . 1
O1B O 0.0000 0.872(3) 0.7500 0.085(7) Uani 0.392(13) 2 d SPD . 2
H11B H 0.009(12) 1.000(10) 0.754(9) 0.128 Uiso 0.196(7) 1 d PD . 2
H12B H -0.03975(13) 0.86(4) 0.726(6) 0.128 Uiso 0.196(7) 1 d PD . 2
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'
O O 0.0106 0.0060 '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'
Rb Rb -0.9393 2.9676 '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
N1 C1 S1 119.3(4) . . ?
N1 C1 S2 120.5(4) . . ?
S1 C1 S2 120.1(3) . . ?
N1 C2 C2 112.0(5) . 7_566 ?
N1 C3 C4 113.4(4) . . ?
C5 C4 C9 118.4(6) . . ?
C5 C4 C3 122.9(5) . . ?
C9 C4 C3 118.7(5) . . ?
C4 C5 C6 120.0(6) . . ?
C7 C6 C5 121.5(7) . . ?
C6 C7 C8 119.2(6) . . ?
C6 C7 Rb1 97.3(4) . 6_575 ?
C8 C7 Rb1 82.3(4) . 6_575 ?
C7 C8 C9 120.2(6) . . ?
C7 C8 Rb1 74.9(4) . 6_575 ?
C9 C8 Rb1 101.9(4) . 6_575 ?
C8 C9 C4 120.8(6) . . ?
C1 N1 C2 123.0(5) . . ?
C1 N1 C3 123.6(5) . . ?
C2 N1 C3 113.4(4) . . ?
O1B Rb1 O1 50.3(4) . . ?
O1B Rb1 C7 86.1(2) . 6_576 ?
O1 Rb1 C7 112.20(15) . 6_576 ?
O1B Rb1 S2 64.1(3) . 5_576 ?
O1 Rb1 S2 110.67(19) . 5_576 ?
C7 Rb1 S2 79.87(14) 6_576 5_576 ?
O1B Rb1 S1 101.39(10) . 5_566 ?
O1 Rb1 S1 85.65(7) . 5_566 ?
C7 Rb1 S1 160.87(14) 6_576 5_566 ?
S2 Rb1 S1 87.53(4) 5_576 5_566 ?
O1B Rb1 S2 143.5(3) . . ?
O1 Rb1 S2 165.6(2) . . ?
C7 Rb1 S2 77.57(12) 6_576 . ?
S2 Rb1 S2 80.83(5) 5_576 . ?
S1 Rb1 S2 86.30(4) 5_566 . ?
O1B Rb1 S2 106.6(3) . 5_566 ?
O1 Rb1 S2 59.96(19) . 5_566 ?
C7 Rb1 S2 143.74(14) 6_576 5_566 ?
S2 Rb1 S2 136.33(5) 5_576 5_566 ?
S1 Rb1 S2 50.99(4) 5_566 5_566 ?
S2 Rb1 S2 105.83(4) . 5_566 ?
O1B Rb1 C8 83.38(13) . 6_576 ?
O1 Rb1 C8 93.86(14) . 6_576 ?
C7 Rb1 C8 22.76(16) 6_576 6_576 ?
S2 Rb1 C8 98.96(13) 5_576 6_576 ?
S1 Rb1 C8 173.20(12) 5_566 6_576 ?
S2 Rb1 C8 92.72(13) . 6_576 ?
S2 Rb1 C8 123.16(14) 5_566 6_576 ?
O1B Rb1 S1 150.17(5) . . ?
O1 Rb1 S1 121.49(17) . . ?
C7 Rb1 S1 70.68(12) 6_576 . ?
S2 Rb1 S1 126.47(4) 5_576 . ?
S1 Rb1 S1 106.61(3) 5_566 . ?
S2 Rb1 S1 50.21(4) . . ?
S2 Rb1 S1 83.88(4) 5_566 . ?
C8 Rb1 S1 67.90(11) 6_576 . ?
C1 S1 Rb1 90.51(19) . 5_566 ?
C1 S1 Rb1 84.72(18) . . ?
Rb1 S1 Rb1 73.39(3) 5_566 . ?
C1 S2 Rb1 134.8(2) . 5_576 ?
C1 S2 Rb1 88.15(19) . . ?
Rb1 S2 Rb1 99.17(4) 5_576 . ?
C1 S2 Rb1 88.71(19) . 5_566 ?
Rb1 S2 Rb1 136.33(5) 5_576 5_566 ?
Rb1 S2 Rb1 74.17(4) . 5_566 ?
Rb1 O1 Rb1 125.2(4) 2_556 . ?
Rb1 O1B Rb1 134.3(7) . 2_556 ?
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
C1 N1 1.342(7) . ?
C1 S1 1.710(6) . ?
C1 S2 1.720(6) . ?
C2 N1 1.461(7) . ?
C2 C2 1.502(11) 7_566 ?
C3 N1 1.468(7) . ?
C3 C4 1.511(8) . ?
C4 C5 1.372(8) . ?
C4 C9 1.384(8) . ?
C5 C6 1.377(9) . ?
C6 C7 1.352(9) . ?
C7 C8 1.368(10) . ?
C7 Rb1 3.415(7) 6_575 ?
C8 C9 1.372(9) . ?
C8 Rb1 3.505(7) 6_575 ?
Rb1 O1B 3.011(8) . ?
Rb1 O1 3.125(6) . ?
Rb1 S2 3.4209(17) 5_576 ?
Rb1 S1 3.4269(17) 5_566 ?
Rb1 S2 3.4452(18) . ?
Rb1 S2 3.4763(18) 5_566 ?
Rb1 S1 3.5550(16) . ?
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 C3 C4 C5 29.0(8) . . . . ?
N1 C3 C4 C9 -152.5(5) . . . . ?
C9 C4 C5 C6 -0.4(9) . . . . ?
C3 C4 C5 C6 178.2(6) . . . . ?
C4 C5 C6 C7 0.5(11) . . . . ?
C5 C6 C7 C8 -0.9(11) . . . . ?
C5 C6 C7 Rb1 -86.1(7) . . . 6_575 ?
C6 C7 C8 C9 1.2(11) . . . . ?
Rb1 C7 C8 C9 95.2(7) 6_575 . . . ?
C6 C7 C8 Rb1 -94.1(6) . . . 6_575 ?
C7 C8 C9 C4 -1.1(10) . . . . ?
Rb1 C8 C9 C4 78.3(6) 6_575 . . . ?
C5 C4 C9 C8 0.7(9) . . . . ?
C3 C4 C9 C8 -178.0(6) . . . . ?
S1 C1 N1 C2 5.0(7) . . . . ?
S2 C1 N1 C2 -174.8(4) . . . . ?
S1 C1 N1 C3 -172.8(4) . . . . ?
S2 C1 N1 C3 7.5(7) . . . . ?
C2 C2 N1 C1 -90.4(7) 7_566 . . . ?
C2 C2 N1 C3 87.6(7) 7_566 . . . ?
C4 C3 N1 C1 -107.8(6) . . . . ?
C4 C3 N1 C2 74.2(6) . . . . ?
N1 C1 S1 Rb1 -147.7(4) . . . 5_566 ?
S2 C1 S1 Rb1 32.0(3) . . . 5_566 ?
N1 C1 S1 Rb1 139.0(4) . . . . ?
S2 C1 S1 Rb1 -41.3(3) . . . . ?
O1B Rb1 S1 C1 -108.7(7) . . . . ?
O1 Rb1 S1 C1 -172.7(2) . . . . ?
C7 Rb1 S1 C1 -68.0(2) 6_576 . . . ?
S2 Rb1 S1 C1 -7.4(2) 5_576 . . . ?
S1 Rb1 S1 C1 92.11(19) 5_566 . . . ?
S2 Rb1 S1 C1 21.76(19) . . . . ?
S2 Rb1 S1 C1 138.28(19) 5_566 . . . ?
C8 Rb1 S1 C1 -92.1(2) 6_576 . . . ?
Rb1 Rb1 S1 C1 92.11(19) 5_566 . . . ?
Rb1 Rb1 S1 C1 6.91(19) 5_576 . . . ?
O1B Rb1 S1 Rb1 159.1(7) . . . 5_566 ?
O1 Rb1 S1 Rb1 95.16(14) . . . 5_566 ?
C7 Rb1 S1 Rb1 -160.08(15) 6_576 . . 5_566 ?
S2 Rb1 S1 Rb1 -99.47(5) 5_576 . . 5_566 ?
S1 Rb1 S1 Rb1 0.0 5_566 . . 5_566 ?
S2 Rb1 S1 Rb1 -70.36(5) . . . 5_566 ?
S2 Rb1 S1 Rb1 46.16(3) 5_566 . . 5_566 ?
C8 Rb1 S1 Rb1 175.75(15) 6_576 . . 5_566 ?
Rb1 Rb1 S1 Rb1 -85.20(3) 5_576 . . 5_566 ?
N1 C1 S2 Rb1 -36.5(6) . . . 5_576 ?
S1 C1 S2 Rb1 143.8(2) . . . 5_576 ?
N1 C1 S2 Rb1 -137.6(4) . . . . ?
S1 C1 S2 Rb1 42.7(3) . . . . ?
N1 C1 S2 Rb1 148.2(4) . . . 5_566 ?
S1 C1 S2 Rb1 -31.5(3) . . . 5_566 ?
O1B Rb1 S2 C1 119.0(2) . . . . ?
O1 Rb1 S2 C1 -80.8(3) . . . . ?
C7 Rb1 S2 C1 53.5(2) 6_576 . . . ?
S2 Rb1 S2 C1 135.1(2) 5_576 . . . ?
S1 Rb1 S2 C1 -136.80(19) 5_566 . . . ?
S2 Rb1 S2 C1 -89.18(19) 5_566 . . . ?
C8 Rb1 S2 C1 36.5(2) 6_576 . . . ?
S1 Rb1 S2 C1 -21.54(18) . . . . ?
Rb1 Rb1 S2 C1 -89.18(19) 5_566 . . . ?
Rb1 Rb1 S2 C1 135.1(2) 5_576 . . . ?
O1B Rb1 S2 Rb1 -16.09(10) . . . 5_576 ?
O1 Rb1 S2 Rb1 144.1(2) . . . 5_576 ?
C7 Rb1 S2 Rb1 -81.56(14) 6_576 . . 5_576 ?
S2 Rb1 S2 Rb1 0.0 5_576 . . 5_576 ?
S1 Rb1 S2 Rb1 88.09(4) 5_566 . . 5_576 ?
S2 Rb1 S2 Rb1 135.71(5) 5_566 . . 5_576 ?
C8 Rb1 S2 Rb1 -98.65(13) 6_576 . . 5_576 ?
S1 Rb1 S2 Rb1 -156.65(7) . . . 5_576 ?
Rb1 Rb1 S2 Rb1 135.71(5) 5_566 . . 5_576 ?
O1B Rb1 S2 Rb1 -151.80(8) . . . 5_566 ?
O1 Rb1 S2 Rb1 8.4(3) . . . 5_566 ?
C7 Rb1 S2 Rb1 142.73(14) 6_576 . . 5_566 ?
S2 Rb1 S2 Rb1 -135.71(5) 5_576 . . 5_566 ?
S1 Rb1 S2 Rb1 -47.62(3) 5_566 . . 5_566 ?
S2 Rb1 S2 Rb1 0.0 5_566 . . 5_566 ?
C8 Rb1 S2 Rb1 125.64(13) 6_576 . . 5_566 ?
S1 Rb1 S2 Rb1 67.64(4) . . . 5_566 ?
Rb1 Rb1 S2 Rb1 -135.71(5) 5_576 . . 5_566 ?
O1B Rb1 O1 Rb1 0.000(1) . . . 2_556 ?
C7 Rb1 O1 Rb1 64.19(16) 6_576 . . 2_556 ?
S2 Rb1 O1 Rb1 -23.00(5) 5_576 . . 2_556 ?
S1 Rb1 O1 Rb1 -108.70(3) 5_566 . . 2_556 ?
S2 Rb1 O1 Rb1 -164.8(3) . . . 2_556 ?
S2 Rb1 O1 Rb1 -155.45(6) 5_566 . . 2_556 ?
C8 Rb1 O1 Rb1 78.09(12) 6_576 . . 2_556 ?
S1 Rb1 O1 Rb1 144.46(8) . . . 2_556 ?
Rb1 Rb1 O1 Rb1 -157.52(4) 5_566 . . 2_556 ?
Rb1 Rb1 O1 Rb1 -34.8(2) 5_576 . . 2_556 ?
O1 Rb1 O1B Rb1 0.0 . . . 2_556 ?
C7 Rb1 O1B Rb1 -123.34(14) 6_576 . . 2_556 ?
S2 Rb1 O1B Rb1 156.02(8) 5_576 . . 2_556 ?
S1 Rb1 O1B Rb1 74.46(7) 5_566 . . 2_556 ?
S2 Rb1 O1B Rb1 173.73(8) . . . 2_556 ?
S2 Rb1 O1B Rb1 22.05(5) 5_566 . . 2_556 ?
C8 Rb1 O1B Rb1 -100.64(15) 6_576 . . 2_556 ?
S1 Rb1 O1B Rb1 -85.2(6) . . . 2_556 ?
Rb1 Rb1 O1B Rb1 54.6(6) 5_566 . . 2_556 ?
Rb1 Rb1 O1B Rb1 163.09(4) 5_576 . . 2_556 ?
