#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:19:13 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179104 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/66/4306666.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_4306666
loop_
_publ_author_name
'Takashi Aridomi'
'Asako Igashira-Kamiyama'
'Takumi Konno'
_publ_contact_author_address
; Department of Chemistry, Graduate School of Science,
  Osaka University, Toyonaka 560-0043, JAPAN
;
_publ_contact_author_email       ' konno@chem.sci.osaka-u.ac.jp '
_publ_contact_author_fax         ' 81-6-6850-5765 '
_publ_contact_author_name        'Takumi Konno'
_publ_contact_author_phone       ' 81-6-6850-5765 '
_publ_section_title
;
Control of 1D Wave versus 2D Honeycomb CoIIICdIICuI Heterotrimetallic
Architectures by \DL-\LL Diastereoisomerism of l-Cysteinatocobalt(III)
Building Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10202
_journal_page_last               10204
_journal_paper_doi               10.1021/ic801495h
_journal_volume                  47
_journal_year                    2008
_chemical_absolute_configuration rm
_chemical_formula_sum            'C7 H22 Cl3 Co Cu N5 O2 S'
_chemical_formula_weight         469.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.634(3)
_cell_length_b                   18.781(3)
_cell_length_c                   8.897(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.2
_cell_volume                     1776.9(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2331
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -1.73
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.8127
_exptl_absorpt_correction_T_min  0.4512
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.0008(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0367
_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)+(0.0638P)²+0.3993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1929
_reflns_number_total             2331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801495h_si_002_2.cif
_cod_data_source_block           L-[1]
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        1776.8(8)
_cod_database_code               4306666
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, 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
Co1 Co 0.65694(6) 0.67240(4) 0.74632(7) 0.02392(17) Uani 1 1 d . . .
Cu1 Cu 0.71251(7) 0.64444(4) 0.32955(8) 0.0408(2) Uani 1 1 d . . .
S1 S 0.79648(12) 0.66484(7) 0.55810(14) 0.0284(3) Uani 1 1 d . . .
Cl1 Cl 0.84400(19) 0.56180(8) 0.21607(18) 0.0478(4) Uani 1 1 d . . .
Cl2 Cl 0.49706(15) 0.63476(11) 0.30880(19) 0.0546(5) Uani 1 1 d . . .
Cl3 Cl 0.77077(13) 0.75100(7) 0.18755(16) 0.0355(3) Uani 1 1 d . . .
O1 O 0.9705(4) 0.6849(2) 0.9168(5) 0.0426(11) Uani 1 1 d . . .
O2 O 1.0929(4) 0.6288(3) 0.7506(7) 0.0563(14) Uani 1 1 d . . .
H1 H 1.1502 0.6513 0.7900 0.085 Uiso 1 1 calc R . .
N1 N 0.7670(4) 0.6043(3) 0.8592(5) 0.0331(10) Uani 1 1 d . . .
H2 H 0.7848 0.6235 0.9495 0.040 Uiso 1 1 calc R . .
H3 H 0.7231 0.5641 0.8757 0.040 Uiso 1 1 calc R . .
N2 N 0.5547(4) 0.7397(2) 0.6295(5) 0.0298(10) Uani 1 1 d . . .
H4 H 0.5459 0.7236 0.5348 0.036 Uiso 1 1 calc R . .
H5 H 0.4777 0.7434 0.6707 0.036 Uiso 1 1 calc R . .
N3 N 0.7415(4) 0.7588(2) 0.8233(5) 0.0318(10) Uani 1 1 d . . .
H6 H 0.7492 0.7560 0.9238 0.038 Uiso 1 1 calc R . .
H7 H 0.8190 0.7622 0.7834 0.038 Uiso 1 1 calc R . .
N4 N 0.5554(4) 0.5935(3) 0.6656(5) 0.0299(10) Uani 1 1 d . . .
H8 H 0.5376 0.6019 0.5683 0.036 Uiso 1 1 calc R . .
H9 H 0.5995 0.5527 0.6710 0.036 Uiso 1 1 calc R . .
N5 N 0.5338(4) 0.6697(3) 0.9198(5) 0.0317(10) Uani 1 1 d . . .
H10 H 0.5755 0.6730 1.0075 0.038 Uiso 1 1 calc R . .
H11 H 0.4801 0.7066 0.9132 0.038 Uiso 1 1 calc R . .
C1 C 0.8666(5) 0.5813(3) 0.6164(6) 0.0300(12) Uani 1 1 d . . .
H12 H 0.8110 0.5419 0.5922 0.036 Uiso 1 1 calc R . .
H13 H 0.9459 0.5740 0.5649 0.036 Uiso 1 1 calc R . .
C2 C 0.8876(6) 0.5850(3) 0.7846(7) 0.0336(13) Uani 1 1 d . . .
H14 H 0.9147 0.5382 0.8207 0.040 Uiso 1 1 calc R . .
C3 C 0.9858(5) 0.6399(3) 0.8274(6) 0.0347(12) Uani 1 1 d . . .
C4 C 0.6165(6) 0.8106(3) 0.6278(7) 0.0361(13) Uani 1 1 d . . .
H15 H 0.5563 0.8474 0.6021 0.043 Uiso 1 1 calc R . .
H16 H 0.6841 0.8114 0.5547 0.043 Uiso 1 1 calc R . .
C5 C 0.6669(6) 0.8222(3) 0.7827(7) 0.0377(13) Uani 1 1 d . . .
H17 H 0.7193 0.8644 0.7850 0.045 Uiso 1 1 calc R . .
H18 H 0.5983 0.8285 0.8533 0.045 Uiso 1 1 calc R . .
C6 C 0.4375(5) 0.5860(3) 0.7510(9) 0.0403(14) Uani 1 1 d . . .
H19 H 0.4052 0.5379 0.7404 0.048 Uiso 1 1 calc R . .
H20 H 0.3749 0.6188 0.7126 0.048 Uiso 1 1 calc R . .
C7 C 0.4633(7) 0.6016(4) 0.9137(8) 0.0460(16) Uani 1 1 d . . .
H21 H 0.3850 0.6057 0.9689 0.055 Uiso 1 1 calc R . .
H22 H 0.5127 0.5635 0.9580 0.055 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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 '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'
S S 0.1246 0.1234 '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
N2 Co1 N4 89.28(19) . . ?
N2 Co1 N3 84.66(19) . . ?
N4 Co1 N3 173.3(2) . . ?
N2 Co1 N1 177.6(2) . . ?
N4 Co1 N1 91.3(2) . . ?
N3 Co1 N1 94.8(2) . . ?
N2 Co1 N5 93.5(2) . . ?
N4 Co1 N5 84.5(2) . . ?
N3 Co1 N5 92.9(2) . . ?
N1 Co1 N5 88.8(2) . . ?
N2 Co1 S1 90.68(15) . . ?
N4 Co1 S1 92.46(14) . . ?
N3 Co1 S1 90.55(14) . . ?
N1 Co1 S1 86.98(14) . . ?
N5 Co1 S1 174.76(15) . . ?
S1 Cu1 Cl2 118.64(7) . . ?
S1 Cu1 Cl1 105.52(6) . . ?
Cl2 Cu1 Cl1 120.75(8) . . ?
S1 Cu1 Cl3 103.09(6) . . ?
Cl2 Cu1 Cl3 105.95(7) . . ?
Cl1 Cu1 Cl3 99.78(6) . . ?
C1 S1 Co1 96.50(19) . . ?
C1 S1 Cu1 105.90(19) . . ?
Co1 S1 Cu1 114.99(7) . . ?
C2 N1 Co1 115.8(4) . . ?
C4 N2 Co1 109.7(3) . . ?
C5 N3 Co1 109.4(4) . . ?
C6 N4 Co1 110.6(4) . . ?
C7 N5 Co1 108.7(4) . . ?
C2 C1 S1 107.6(4) . . ?
N1 C2 C1 109.0(5) . . ?
N1 C2 C3 108.4(5) . . ?
C1 C2 C3 112.4(5) . . ?
O1 C3 O2 125.1(6) . . ?
O1 C3 C2 124.4(5) . . ?
O2 C3 C2 110.6(5) . . ?
N2 C4 C5 106.3(5) . . ?
N3 C5 C4 107.5(5) . . ?
N4 C6 C7 108.9(5) . . ?
N5 C7 C6 107.2(5) . . ?
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
Co1 N2 1.964(4) . ?
Co1 N4 1.969(5) . ?
Co1 N3 1.977(5) . ?
Co1 N1 2.003(5) . ?
Co1 N5 2.024(5) . ?
Co1 S1 2.2419(15) . ?
Cu1 S1 2.2536(16) . ?
Cu1 Cl2 2.3056(19) . ?
Cu1 Cl1 2.3202(18) . ?
Cu1 Cl3 2.4465(16) . ?
S1 C1 1.813(6) . ?
O1 C3 1.172(7) . ?
O2 C3 1.344(7) . ?
N1 C2 1.489(7) . ?
N2 C4 1.484(7) . ?
N3 C5 1.475(7) . ?
N4 C6 1.473(7) . ?
N5 C7 1.484(8) . ?
C1 C2 1.514(8) . ?
C2 C3 1.516(8) . ?
C4 C5 1.494(8) . ?
C6 C7 1.502(10) . ?
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
O2 H1 Cl3 0.82 2.25 2.995(5) 151.9 2_566
N1 H2 Cl1 0.90 2.71 3.375(5) 131.1 1_556
N1 H3 Cl1 0.90 2.85 3.571(5) 138.2 4_665
N2 H4 Cl2 0.90 2.66 3.521(5) 159.6 .
N2 H5 Cl3 0.90 2.54 3.435(5) 174.0 2_466
N3 H6 Cl3 0.90 2.36 3.259(5) 179.0 1_556
N3 H7 O1 0.90 2.47 2.924(7) 111.4 .
N3 H7 Cl2 0.90 2.83 3.573(5) 140.9 2_566
N4 H8 Cl2 0.90 2.43 3.326(5) 175.0 .
N4 H9 Cl1 0.90 2.27 3.139(5) 162.7 4_665
N5 H10 Cl2 0.90 2.90 3.544(5) 130.0 1_556
N5 H11 Cl3 0.90 2.53 3.310(5) 145.5 2_466
N5 H11 O1 0.90 2.54 3.167(6) 127.2 2_467
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
N2 Co1 S1 C1 -160.1(2) . . . . ?
N4 Co1 S1 C1 -70.8(2) . . . . ?
N3 Co1 S1 C1 115.2(2) . . . . ?
N1 Co1 S1 C1 20.4(2) . . . . ?
N2 Co1 S1 Cu1 -49.19(15) . . . . ?
N4 Co1 S1 Cu1 40.12(15) . . . . ?
N3 Co1 S1 Cu1 -133.86(15) . . . . ?
N1 Co1 S1 Cu1 131.32(16) . . . . ?
Cl2 Cu1 S1 C1 105.9(2) . . . . ?
Cl1 Cu1 S1 C1 -33.2(2) . . . . ?
Cl3 Cu1 S1 C1 -137.4(2) . . . . ?
Cl2 Cu1 S1 Co1 0.72(11) . . . . ?
Cl1 Cu1 S1 Co1 -138.42(7) . . . . ?
Cl3 Cu1 S1 Co1 117.37(7) . . . . ?
N4 Co1 N1 C2 97.4(4) . . . . ?
N3 Co1 N1 C2 -85.3(4) . . . . ?
N5 Co1 N1 C2 -178.1(4) . . . . ?
S1 Co1 N1 C2 5.0(4) . . . . ?
N4 Co1 N2 C4 -167.2(4) . . . . ?
N3 Co1 N2 C4 15.7(4) . . . . ?
N5 Co1 N2 C4 108.4(4) . . . . ?
S1 Co1 N2 C4 -74.7(4) . . . . ?
N2 Co1 N3 C5 12.9(4) . . . . ?
N1 Co1 N3 C5 -169.4(4) . . . . ?
N5 Co1 N3 C5 -80.4(4) . . . . ?
S1 Co1 N3 C5 103.6(3) . . . . ?
N2 Co1 N4 C6 -81.9(4) . . . . ?
N1 Co1 N4 C6 100.4(4) . . . . ?
N5 Co1 N4 C6 11.7(4) . . . . ?
S1 Co1 N4 C6 -172.6(4) . . . . ?
N2 Co1 N5 C7 104.4(4) . . . . ?
N4 Co1 N5 C7 15.5(4) . . . . ?
N3 Co1 N5 C7 -170.7(4) . . . . ?
N1 Co1 N5 C7 -75.9(4) . . . . ?
Co1 S1 C1 C2 -44.3(4) . . . . ?
Cu1 S1 C1 C2 -162.6(3) . . . . ?
Co1 N1 C2 C1 -35.5(6) . . . . ?
Co1 N1 C2 C3 87.1(5) . . . . ?
S1 C1 C2 N1 53.5(6) . . . . ?
S1 C1 C2 C3 -66.7(5) . . . . ?
N1 C2 C3 O1 7.4(8) . . . . ?
C1 C2 C3 O1 127.9(6) . . . . ?
N1 C2 C3 O2 -173.7(5) . . . . ?
C1 C2 C3 O2 -53.2(7) . . . . ?
Co1 N2 C4 C5 -40.5(5) . . . . ?
Co1 N3 C5 C4 -38.7(5) . . . . ?
N2 C4 C5 N3 51.3(6) . . . . ?
Co1 N4 C6 C7 -36.5(6) . . . . ?
Co1 N5 C7 C6 -38.7(6) . . . . ?
N4 C6 C7 N5 49.3(7) . . . . ?
