#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:46:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180195 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/91/7109160.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_7109160
loop_
_publ_author_name
'Kyung Hwan Park'
'Tae Hwan Noh'
'Yoon-Bo Shim'
'Ok-Sang Jung'
_publ_section_title
;
 Construction of right-handed-, left-handed-, and racemic helical
 coordination polymers. Enantioselective recognition using chiral helical
 crystals
;
_journal_name_full               Chem.Commun.
_journal_page_first              4000
_journal_paper_doi               10.1039/c3cc00005b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C17 H26 Cl2 Cu N2 O2 S2 Si'
_chemical_formula_weight         517.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_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                   12.0129(2)
_cell_length_b                   12.0129(2)
_cell_length_c                   15.8085(3)
_cell_measurement_reflns_used    3413
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.47
_cell_measurement_theta_min      2.40
_cell_volume                     2281.32(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Breeze CCD'
_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  0.0572
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10215
_diffrn_reflns_theta_full        26.49
_diffrn_reflns_theta_max         26.49
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_T_max  0.8347
_exptl_absorpt_correction_T_min  0.5893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(19)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4577
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0500
_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)+(0.0715P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1308
_reflns_number_gt                3632
_reflns_number_total             4577
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc00005b.txt
_cod_data_source_block           yy
_cod_original_sg_symbol_H-M      P4(3)
_cod_database_code               7109160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'
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 -0.17593(5) 0.54466(5) 0.12353(4) 0.03649(18) Uani 1 1 d . . .
Cl1 Cl -0.25102(11) 0.68974(12) 0.19757(9) 0.0450(3) Uani 1 1 d . . .
Cl2 Cl -0.11024(15) 0.47471(18) -0.00041(11) 0.0723(6) Uani 1 1 d . . .
Si1 Si 0.33463(13) 0.67511(13) 0.26768(10) 0.0391(4) Uani 1 1 d . B .
S1 S -0.07986(17) 0.31793(17) 0.22986(14) 0.0698(5) Uani 1 1 d . . .
S2 S 0.1054(4) 0.9550(5) 0.2579(5) 0.196(2) Uani 1 1 d . . .
O1 O -0.1642(4) 0.4073(3) 0.2251(3) 0.0527(11) Uani 1 1 d . . .
O2 O 0.0718(7) 1.0543(6) 0.2996(6) 0.143(4) Uani 1 1 d . . .
N1 N -0.0214(4) 0.5930(4) 0.1605(3) 0.0346(10) Uani 1 1 d . . .
N2 N 0.4876(4) 0.3286(4) 0.3425(3) 0.0403(11) Uani 1 1 d . B .
C1 C -0.0007(5) 0.5972(4) 0.2440(3) 0.0370(12) Uani 1 1 d . . .
H1A H -0.0603 0.5825 0.2819 0.044 Uiso 1 1 calc R . .
C2 C 0.0626(4) 0.6167(5) 0.1090(3) 0.0385(12) Uani 1 1 d . . .
H2A H 0.0496 0.6142 0.0498 0.046 Uiso 1 1 calc R . .
C3 C 0.1678(4) 0.6446(4) 0.1369(3) 0.0383(12) Uani 1 1 d . . .
H3A H 0.2244 0.6626 0.0972 0.046 Uiso 1 1 calc R . .
C4 C 0.1021(4) 0.6216(4) 0.2776(3) 0.0364(12) Uani 1 1 d . . .
H4A H 0.1123 0.6216 0.3372 0.044 Uiso 1 1 calc R . .
C5 C 0.1915(4) 0.6464(4) 0.2244(3) 0.0353(11) Uani 1 1 d . . .
C6 C 0.3201(6) 0.7530(7) 0.3676(5) 0.078(2) Uani 1 1 d D . .
H6A H 0.2741 0.7102 0.4071 0.094 Uiso 0.50 1 calc PR A 1
H6B H 0.2847 0.8250 0.3563 0.094 Uiso 0.50 1 calc PR A 1
H6C H 0.3939 0.7652 0.3924 0.094 Uiso 0.50 1 calc PR A 1
H6D H 0.3378 0.8285 0.3558 0.094 Uiso 0.25 1 calc PR A 2
H6E H 0.2795 0.7135 0.4095 0.094 Uiso 0.25 1 calc PR A 3
C8B C 0.295(3) 0.747(3) 0.4485(8) 0.085(9) Uani 0.25 1 d PDU B 2
H8C H 0.3107 0.8080 0.4848 0.102 Uiso 0.25 1 calc PR B 2
H8D H 0.2620 0.6813 0.4707 0.102 Uiso 0.25 1 calc PR B 2
C8C C 0.354(2) 0.8515(13) 0.393(2) 0.078(9) Uani 0.25 1 d PDU B 3
H8E H 0.3465 0.8718 0.4512 0.094 Uiso 0.25 1 calc PR B 3
H8F H 0.3858 0.9023 0.3542 0.094 Uiso 0.25 1 calc PR B 3
C7 C 0.4212(5) 0.7489(5) 0.1881(4) 0.0518(15) Uani 1 1 d D . .
H7D H 0.4405 0.7136 0.1364 0.062 Uiso 0.50 1 calc PR B 1
H7A H 0.4953 0.7632 0.2118 0.062 Uiso 0.50 1 calc PR B 2
H7B H 0.3858 0.8198 0.1733 0.062 Uiso 0.50 1 calc PR B 2
H7C H 0.4283 0.7027 0.1373 0.062 Uiso 0.50 1 calc PR B 2
C8A C 0.4556(15) 0.8507(8) 0.2044(13) 0.098(6) Uani 0.50 1 d PDU B 1
H8A H 0.4361 0.8855 0.2562 0.117 Uiso 0.50 1 calc PR B 1
H8B H 0.5000 0.8893 0.1642 0.117 Uiso 0.50 1 calc PR B 1
C9 C 0.3973(5) 0.5356(5) 0.2950(3) 0.0391(12) Uani 1 1 d . . .
C10 C 0.5089(5) 0.5093(5) 0.2841(4) 0.0410(13) Uani 1 1 d . B .
H10A H 0.5574 0.5622 0.2589 0.049 Uiso 1 1 calc R . .
C11 C 0.3328(5) 0.4529(6) 0.3303(5) 0.065(2) Uani 1 1 d . B .
H11A H 0.2555 0.4652 0.3391 0.078 Uiso 1 1 calc R . .
C12 C 0.3802(5) 0.3520(6) 0.3532(5) 0.0627(19) Uani 1 1 d . . .
H12A H 0.3336 0.2968 0.3778 0.075 Uiso 1 1 calc R B .
C13 C 0.5504(5) 0.4081(5) 0.3094(4) 0.0408(13) Uani 1 1 d . . .
H13A H 0.6278 0.3945 0.3028 0.049 Uiso 1 1 calc R B .
C14 C -0.0360(7) 0.3103(7) 0.3376(5) 0.075(2) Uani 1 1 d . . .
H14A H 0.0126 0.3736 0.3504 0.089 Uiso 1 1 calc R . .
H14B H 0.0048 0.2407 0.3468 0.089 Uiso 1 1 calc R . .
H14C H -0.1013 0.3124 0.3747 0.089 Uiso 1 1 calc R . .
C15 C -0.1631(8) 0.1907(6) 0.2343(6) 0.094(3) Uani 1 1 d . . .
H15A H -0.1966 0.1768 0.1788 0.112 Uiso 1 1 calc R . .
H15B H -0.2220 0.1994 0.2767 0.112 Uiso 1 1 calc R . .
H15C H -0.1152 0.1279 0.2499 0.112 Uiso 1 1 calc R . .
C16 C -0.0075(8) 0.9043(8) 0.2055(8) 0.115(4) Uani 1 1 d . . .
H16A H -0.0652 0.8837 0.2463 0.138 Uiso 1 1 calc R . .
H16B H 0.0143 0.8386 0.1727 0.138 Uiso 1 1 calc R . .
H16C H -0.0365 0.9616 0.1672 0.138 Uiso 1 1 calc R . .
C17 C 0.1983(8) 0.9819(10) 0.1806(8) 0.117(4) Uani 1 1 d . . .
H17A H 0.2665 1.0122 0.2056 0.140 Uiso 1 1 calc R . .
H17B H 0.1667 1.0362 0.1411 0.140 Uiso 1 1 calc R . .
H17C H 0.2156 0.9129 0.1503 0.140 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'
Si Si 0.0817 0.0704 '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'
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
N2 Cu1 N1 176.02(19) 3_554 .
N2 Cu1 Cl2 88.86(14) 3_554 .
N1 Cu1 Cl2 92.08(13) . .
N2 Cu1 Cl1 91.42(14) 3_554 .
N1 Cu1 Cl1 89.73(13) . .
Cl2 Cu1 Cl1 149.37(8) . .
N2 Cu1 O1 88.99(17) 3_554 .
N1 Cu1 O1 87.05(16) . .
Cl2 Cu1 O1 108.31(13) . .
Cl1 Cu1 O1 102.32(12) . .
C6 Si1 C7 113.0(4) . .
C6 Si1 C5 108.6(3) . .
C7 Si1 C5 110.7(3) . .
C6 Si1 C9 107.0(3) . .
C7 Si1 C9 110.8(3) . .
C5 Si1 C9 106.5(2) . .
O1 S1 C14 106.7(3) . .
O1 S1 C15 103.6(3) . .
C14 S1 C15 94.7(4) . .
O2 S2 C17 111.3(7) . .
O2 S2 C16 107.5(6) . .
C17 S2 C16 104.1(7) . .
S1 O1 Cu1 126.7(3) . .
C2 N1 C1 117.0(5) . .
C2 N1 Cu1 125.4(3) . .
C1 N1 Cu1 117.5(4) . .
C13 N2 C12 116.7(5) . .
C13 N2 Cu1 124.0(4) . 4
C12 N2 Cu1 119.3(4) . 4
N1 C1 C4 123.6(5) . .
N1 C1 H1A 118.2 . .
C4 C1 H1A 118.2 . .
N1 C2 C3 123.5(5) . .
N1 C2 H2A 118.2 . .
C3 C2 H2A 118.2 . .
C2 C3 C5 120.1(5) . .
C2 C3 H3A 119.9 . .
C5 C3 H3A 119.9 . .
C1 C4 C5 120.2(5) . .
C1 C4 H4A 119.9 . .
C5 C4 H4A 119.9 . .
C4 C5 C3 115.6(5) . .
C4 C5 Si1 121.5(4) . .
C3 C5 Si1 122.9(4) . .
C8B C6 C8C 80(2) . .
C8B C6 Si1 145.7(17) . .
C8C C6 Si1 133.9(17) . .
C8B C6 H6A 39.0 . .
C8C C6 H6A 116.6 . .
Si1 C6 H6A 109.5 . .
C8B C6 H6B 97.3 . .
C8C C6 H6B 52.9 . .
Si1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C8B C6 H6C 79.9 . .
C8C C6 H6C 57.5 . .
Si1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C8B C6 H6D 107.2 . .
C8C C6 H6D 29.9 . .
Si1 C6 H6D 107.2 . .
H6A C6 H6D 138.8 . .
H6B C6 H6D 38.7 . .
H6C C6 H6D 74.5 . .
C8B C6 H6E 34.7 . .
C8C C6 H6E 113.1 . .
Si1 C6 H6E 113.1 . .
H6A C6 H6E 4.7 . .
H6B C6 H6E 110.1 . .
H6C C6 H6E 105.1 . .
H6D C6 H6E 136.8 . .
C6 C8B H8C 120.0 . .
C6 C8B H8D 120.0 . .
H8C C8B H8D 120.0 . .
C6 C8C H8E 120.0 . .
C6 C8C H8F 120.0 . .
H8E C8C H8F 120.0 . .
C8A C7 Si1 119.2(11) . .
C8A C7 H7D 120.4 . .
Si1 C7 H7D 120.4 . .
C8A C7 H7A 58.5 . .
Si1 C7 H7A 109.5 . .
H7D C7 H7A 100.7 . .
C8A C7 H7B 51.4 . .
Si1 C7 H7B 109.5 . .
H7D C7 H7B 106.7 . .
H7A C7 H7B 109.5 . .
C8A C7 H7C 131.2 . .
Si1 C7 H7C 109.5 . .
H7D C7 H7C 11.6 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C7 C8A H8A 120.0 . .
C7 C8A H8B 120.0 . .
H8A C8A H8B 120.0 . .
C11 C9 C10 115.5(5) . .
C11 C9 Si1 120.5(4) . .
C10 C9 Si1 124.0(4) . .
C13 C10 C9 121.0(5) . .
C13 C10 H10A 119.5 . .
C9 C10 H10A 119.5 . .
C9 C11 C12 120.3(6) . .
C9 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
N2 C12 C11 123.3(6) . .
N2 C12 H12A 118.4 . .
C11 C12 H12A 118.4 . .
N2 C13 C10 123.2(5) . .
N2 C13 H13A 118.4 . .
C10 C13 H13A 118.4 . .
S1 C14 H14A 109.5 . .
S1 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
S1 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
S1 C15 H15A 109.5 . .
S1 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
S1 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
S2 C16 H16A 109.5 . .
S2 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
S2 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
S2 C17 H17A 109.5 . .
S2 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
S2 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.018(4) 3_554
Cu1 N1 2.031(4) .
Cu1 Cl2 2.2733(17) .
Cu1 Cl1 2.2850(15) .
Cu1 O1 2.307(4) .
Si1 C6 1.844(8) .
Si1 C7 1.857(7) .
Si1 C5 1.882(5) .
Si1 C9 1.888(6) .
S1 O1 1.477(5) .
S1 C14 1.785(8) .
S1 C15 1.827(8) .
S2 O2 1.422(9) .
S2 C17 1.686(12) .
S2 C16 1.701(11) .
N1 C2 1.327(7) .
N1 C1 1.344(7) .
N2 C13 1.324(7) .
N2 C12 1.333(7) .
N2 Cu1 2.018(4) 4
C1 C4 1.376(7) .
C1 H1A 0.9500 .
C2 C3 1.381(7) .
C2 H2A 0.9500 .
C3 C5 1.412(8) .
C3 H3A 0.9500 .
C4 C5 1.397(8) .
C4 H4A 0.9500 .
C6 C8B 1.316(4) .
C6 C8C 1.316(4) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C6 H6D 0.9500 .
C6 H6E 0.9500 .
C8B H8C 0.9500 .
C8B H8D 0.9500 .
C8C H8E 0.9500 .
C8C H8F 0.9500 .
C7 C8A 1.316(4) .
C7 H7D 0.9500 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8A H8A 0.9500 .
C8A H8B 0.9500 .
C9 C11 1.378(9) .
C9 C10 1.388(8) .
C10 C13 1.373(8) .
C10 H10A 0.9500 .
C11 C12 1.387(8) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 H13A 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
