#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:23:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179662 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/15/4511560.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_4511560
loop_
_publ_author_name
'Yi, Long'
'Yang, Xing'
'Lu, Tongbu'
'Cheng, Peng'
_publ_section_title
;
 Self-Assembly of Right-Handed Helical Infinite Chain, One- and
 Two-Dimensional Coordination Polymers Tuned via Anions
;
_journal_issue                   3
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1215
_journal_paper_doi               10.1021/cg049587+
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C12 H24 Cd Cl2 N12 O12'
_chemical_formula_weight         711.73
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.379(4)
_cell_angle_beta                 76.161(5)
_cell_angle_gamma                77.081(4)
_cell_formula_units_Z            1
_cell_length_a                   8.404(3)
_cell_length_b                   8.618(3)
_cell_length_c                   10.385(3)
_cell_measurement_reflns_used    901
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.29
_cell_measurement_theta_min      2.61
_cell_volume                     662.2(4)
_computing_cell_refinement       'Bruker SMART'
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3483
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.684042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         2332
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0996P)²+0.4408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1451
_reflns_number_gt                2146
_reflns_number_total             2332
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg049587%2Bsi20041208_123856.cif
_cod_data_source_block           040819a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4511560
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 1.0000 1.0000 0.0000 0.0284(2) Uani 1 2 d S . .
O1 O 1.2144(6) 0.9071(8) 0.1350(6) 0.0622(14) Uani 1 1 d D . .
H1A H 1.2266 0.9790 0.1680 0.075 Uiso 1 1 d RD . .
H1B H 1.3021 0.8628 0.0937 0.075 Uiso 1 1 d RD . .
N1 N 0.8510(6) 0.8036(6) 0.1917(5) 0.0354(11) Uani 1 1 d . . .
N2 N 0.6829(8) 0.8222(8) 0.2311(7) 0.0551(15) Uani 1 1 d . . .
N3 N 0.7703(6) 0.5728(6) 0.3607(5) 0.0310(10) Uani 1 1 d . . .
N4 N 0.7491(6) 0.2913(6) 0.2748(5) 0.0303(10) Uani 1 1 d . . .
N5 N 0.8781(6) 0.1940(6) 0.1097(5) 0.0328(10) Uani 1 1 d . . .
N6 N 0.8210(9) 0.3626(8) 0.0540(7) 0.0597(17) Uani 1 1 d . . .
C1 C 0.8997(7) 0.6466(7) 0.2751(6) 0.0351(13) Uani 1 1 d . . .
H1 H 1.0093 0.5944 0.2743 0.042 Uiso 1 1 calc R . .
C2 C 0.6299(6) 0.6845(6) 0.3339(6) 0.0270(11) Uani 1 1 d . . .
H2 H 0.5215 0.6680 0.3777 0.032 Uiso 1 1 calc R . .
C3 C 0.7615(8) 0.3983(7) 0.4597(6) 0.0380(14) Uani 1 1 d . . .
H3A H 0.7064 0.3989 0.5530 0.046 Uiso 1 1 calc R . .
H3B H 0.8727 0.3372 0.4683 0.046 Uiso 1 1 calc R . .
C4 C 0.6682(8) 0.3067(7) 0.4107(6) 0.0377(14) Uani 1 1 d . . .
H4A H 0.6583 0.1932 0.4824 0.045 Uiso 1 1 calc R . .
H4B H 0.5574 0.3686 0.4018 0.045 Uiso 1 1 calc R . .
C5 C 0.8293(7) 0.1539(7) 0.2482(6) 0.0338(12) Uani 1 1 d . . .
H5 H 0.8485 0.0452 0.3169 0.041 Uiso 1 1 calc R . .
C6 C 0.7416(8) 0.4274(6) 0.1503(5) 0.0329(13) Uani 1 1 d . . .
H6 H 0.6921 0.5395 0.1366 0.039 Uiso 1 1 calc R . .
Cl1 Cl 0.2590(2) 0.2122(2) 0.32650(19) 0.0552(5) Uani 1 1 d D . .
O2 O 0.4291(12) 0.198(3) 0.2658(19) 0.103(6) Uani 0.440(13) 1 d PDU A 1
O3 O 0.217(2) 0.202(2) 0.4688(11) 0.093(6) Uani 0.440(13) 1 d PDU A 1
O4 O 0.225(3) 0.0470(18) 0.332(2) 0.140(9) Uani 0.440(13) 1 d PDU A 1
O5 O 0.1432(18) 0.314(2) 0.2349(16) 0.092(6) Uani 0.440(13) 1 d PDU A 1
O2' O 0.4156(13) 0.1138(19) 0.344(2) 0.116(6) Uani 0.560(13) 1 d PDU A 2
O3' O 0.1379(19) 0.140(2) 0.4451(16) 0.137(7) Uani 0.560(13) 1 d PDU A 2
O4' O 0.204(3) 0.227(3) 0.2022(15) 0.133(7) Uani 0.560(13) 1 d PDU A 2
O5' O 0.2700(17) 0.3906(11) 0.2980(15) 0.095(5) Uani 0.560(13) 1 d PDU A 2
O6 O 0.4926(8) 0.7374(9) 0.0350(8) 0.092(2) Uani 1 1 d DU . .
H6A H 0.5267 0.7255 -0.0450 0.110 Uiso 1 1 d RD . .
H6B H 0.4993 0.6475 0.1094 0.110 Uiso 1 1 d RD . .
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'
Cd Cd -0.8075 1.2024 '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
N5 Cd1 N5 179.998(1) 2_765 1_565
N5 Cd1 N1 93.96(17) 2_765 .
N5 Cd1 N1 86.05(17) 1_565 .
N5 Cd1 N1 86.05(17) 2_765 2_775
N5 Cd1 N1 93.95(17) 1_565 2_775
N1 Cd1 N1 180.0 . 2_775
N5 Cd1 O1 90.11(18) 2_765 2_775
N5 Cd1 O1 89.89(18) 1_565 2_775
N1 Cd1 O1 92.9(2) . 2_775
N1 Cd1 O1 87.06(19) 2_775 2_775
N5 Cd1 O1 89.89(18) 2_765 .
N5 Cd1 O1 90.11(18) 1_565 .
N1 Cd1 O1 87.06(19) . .
N1 Cd1 O1 92.93(19) 2_775 .
O1 Cd1 O1 180.0 2_775 .
Cd1 O1 H1A 114.2 . .
Cd1 O1 H1B 111.5 . .
H1A O1 H1B 116.4 . .
C1 N1 N2 103.4(5) . .
C1 N1 Cd1 130.5(4) . .
N2 N1 Cd1 125.6(4) . .
C2 N2 N1 113.0(5) . .
C1 N3 C2 109.2(5) . .
C1 N3 C3 130.3(5) . .
C2 N3 C3 120.2(5) . .
C5 N4 C6 109.6(5) . .
C5 N4 C4 129.2(5) . .
C6 N4 C4 121.2(4) . .
C5 N5 N6 103.8(5) . .
C5 N5 Cd1 125.0(4) . 1_545
N6 N5 Cd1 130.7(4) . 1_545
C6 N6 N5 113.5(5) . .
N1 C1 N3 110.6(5) . .
N1 C1 H1 124.7 . .
N3 C1 H1 124.7 . .
N2 C2 N3 103.8(5) . .
N2 C2 H2 128.1 . .
N3 C2 H2 128.1 . .
N3 C3 C4 111.3(5) . .
N3 C3 H3A 109.4 . .
C4 C3 H3A 109.4 . .
N3 C3 H3B 109.4 . .
C4 C3 H3B 109.4 . .
H3A C3 H3B 108.0 . .
N4 C4 C3 112.7(5) . .
N4 C4 H4A 109.1 . .
C3 C4 H4A 109.1 . .
N4 C4 H4B 109.1 . .
C3 C4 H4B 109.1 . .
H4A C4 H4B 107.8 . .
N5 C5 N4 109.9(5) . .
N5 C5 H5 125.1 . .
N4 C5 H5 125.1 . .
N6 C6 N4 103.2(5) . .
N6 C6 H6 128.4 . .
N4 C6 H6 128.4 . .
O3 Cl1 O2' 94.1(11) . .
O3 Cl1 O2 118.0(10) . .
O2' Cl1 O2 35.0(8) . .
O3 Cl1 O3' 44.2(9) . .
O2' Cl1 O3' 110.5(10) . .
O2 Cl1 O3' 145.5(11) . .
O3 Cl1 O5 116.9(10) . .
O2' Cl1 O5 148.9(11) . .
O2 Cl1 O5 118.0(10) . .
O3' Cl1 O5 95.0(10) . .
O3 Cl1 O4' 147.7(12) . .
O2' Cl1 O4' 113.7(12) . .
O2 Cl1 O4' 94.3(12) . .
O3' Cl1 O4' 107.4(11) . .
O5 Cl1 O4' 38.6(9) . .
O3 Cl1 O5' 83.2(9) . .
O2' Cl1 O5' 109.3(8) . .
O2 Cl1 O5' 86.3(11) . .
O3' Cl1 O5' 114.1(10) . .
O5 Cl1 O5' 73.8(9) . .
O4' Cl1 O5' 101.7(9) . .
O3 Cl1 O4 104.2(11) . .
O2' Cl1 O4 80.2(11) . .
O2 Cl1 O4 98.4(12) . .
O3' Cl1 O4 67.6(12) . .
O5 Cl1 O4 94.1(11) . .
O4' Cl1 O4 67.0(10) . .
O5' Cl1 O4 167.9(10) . .
H6A O6 H6B 117.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N5 2.312(4) 2_765
Cd1 N5 2.312(4) 1_565
Cd1 N1 2.334(4) .
Cd1 N1 2.334(4) 2_775
Cd1 O1 2.349(5) 2_775
Cd1 O1 2.349(5) .
O1 H1A 0.8530 .
O1 H1B 0.8524 .
N1 C1 1.316(8) .
N1 N2 1.366(8) .
N2 C2 1.319(8) .
N3 C1 1.330(7) .
N3 C2 1.353(7) .
N3 C3 1.449(7) .
N4 C5 1.322(7) .
N4 C6 1.357(7) .
N4 C4 1.457(7) .
N5 C5 1.319(7) .
N5 N6 1.350(8) .
N5 Cd1 2.312(4) 1_545
N6 C6 1.311(8) .
C1 H1 0.9300 .
C2 H2 0.9300 .
C3 C4 1.512(9) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 H5 0.9300 .
C6 H6 0.9300 .
Cl1 O3 1.404(9) .
Cl1 O2' 1.405(9) .
Cl1 O2 1.416(9) .
Cl1 O3' 1.418(9) .
Cl1 O5 1.419(9) .
Cl1 O4' 1.420(9) .
Cl1 O5' 1.465(8) .
Cl1 O4 1.490(10) .
O6 H6A 0.8504 .
O6 H6B 0.8497 .
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
N5 Cd1 N1 C1 49.2(5) 2_765
N5 Cd1 N1 C1 -130.8(5) 1_565
N1 Cd1 N1 C1 -81(11) 2_775
O1 Cd1 N1 C1 139.6(5) 2_775
O1 Cd1 N1 C1 -40.4(5) .
N5 Cd1 N1 N2 -121.9(5) 2_765
N5 Cd1 N1 N2 58.1(5) 1_565
N1 Cd1 N1 N2 107(11) 2_775
O1 Cd1 N1 N2 -31.5(5) 2_775
O1 Cd1 N1 N2 148.5(5) .
C1 N1 N2 C2 0.3(7) .
Cd1 N1 N2 C2 173.4(4) .
C5 N5 N6 C6 0.5(8) .
Cd1 N5 N6 C6 172.4(4) 1_545
N2 N1 C1 N3 -0.1(7) .
Cd1 N1 C1 N3 -172.7(4) .
C2 N3 C1 N1 -0.1(7) .
C3 N3 C1 N1 173.6(5) .
N1 N2 C2 N3 -0.4(7) .
C1 N3 C2 N2 0.3(6) .
C3 N3 C2 N2 -174.1(5) .
C1 N3 C3 C4 -112.5(7) .
C2 N3 C3 C4 60.6(7) .
C5 N4 C4 C3 108.2(7) .
C6 N4 C4 C3 -75.6(7) .
N3 C3 C4 N4 62.5(7) .
N6 N5 C5 N4 -0.8(7) .
Cd1 N5 C5 N4 -173.3(4) 1_545
C6 N4 C5 N5 0.9(7) .
C4 N4 C5 N5 177.5(5) .
N5 N6 C6 N4 0.1(8) .
C5 N4 C6 N6 -0.6(7) .
C4 N4 C6 N6 -177.5(6) .
