#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:18:54 +0100 (vie 25 de mar de 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008068.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_7008068
loop_
_publ_author_name
'Wang, Yong-Tao'
'Tong, Ming-Liang'
'Fan, Hai-Hua'
'Wang, He-Zhou'
'Chen, Xiao-Ming'
_publ_section_title
;
 Homochiral crystallization of helical coordination chains bridged by
 achiral ligands: can it be controlled by the ligand structure?
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              424
_journal_page_last               426
_journal_paper_doi               10.1039/b416412a
_journal_year                    2005
_chemical_formula_sum            'C12 H8 Cd I2 N4 O'
_chemical_formula_weight         590.42
_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                 111.460(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.006(7)
_cell_length_b                   7.4118(15)
_cell_length_c                   13.816(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3145.5(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.918
_diffrn_measured_fraction_theta_max 0.918
_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  0.0359
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12286
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.33
_exptl_absorpt_coefficient_mu    5.314
_exptl_absorpt_correction_T_max  0.7770
_exptl_absorpt_correction_T_min  0.1984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.143
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0393P)²+13.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                3173
_reflns_number_total             3607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416412a.txt
_cod_data_source_block           compound_1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7008068
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
Cd1 Cd 0.123559(11) 0.55405(5) 0.25282(3) 0.04135(11) Uani 1 1 d . . .
O1 O 0.15628(10) 0.8698(4) 0.0184(2) 0.0392(7) Uani 1 1 d . . .
I1 I 0.078210(15) 0.66466(7) 0.37022(4) 0.07393(16) Uani 1 1 d . . .
I2 I 0.128215(14) 0.20183(5) 0.19803(3) 0.06913(16) Uani 1 1 d . . .
C1 C 0.02871(17) 0.6836(9) 0.0688(5) 0.0574(14) Uani 1 1 d . . .
H1A H 0.0171 0.6292 0.1137 0.069 Uiso 1 1 calc R . .
C2 C 0.00091(18) 0.7551(10) -0.0236(5) 0.0648(15) Uani 1 1 d . . .
H2A H -0.0290 0.7488 -0.0404 0.078 Uiso 1 1 calc R . .
C3 C 0.0170(2) 0.8349(10) -0.0904(5) 0.0685(17) Uani 1 1 d . . .
H3A H -0.0017 0.8821 -0.1532 0.082 Uiso 1 1 calc R . .
C4 C 0.06208(18) 0.8452(8) -0.0635(4) 0.0541(13) Uani 1 1 d . . .
H4A H 0.0742 0.8993 -0.1072 0.065 Uiso 1 1 calc R . .
C5 C 0.08754(15) 0.7724(6) 0.0300(4) 0.0417(10) Uani 1 1 d . . .
C6 C 0.13486(15) 0.7840(6) 0.0711(4) 0.0399(10) Uani 1 1 d . . .
C7 C 0.19836(14) 0.8623(6) 0.0862(3) 0.0372(9) Uani 1 1 d . . .
C8 C 0.23192(15) 0.9431(6) 0.0550(4) 0.0372(9) Uani 1 1 d . . .
C9 C 0.22427(16) 0.9911(7) -0.0466(4) 0.0439(10) Uani 1 1 d . . .
H9A H 0.1969 0.9758 -0.0982 0.053 Uiso 1 1 calc R . .
C11 C 0.29835(16) 1.0853(7) 0.0088(4) 0.0438(10) Uani 1 1 d . . .
H11A H 0.3211 1.1337 -0.0075 0.053 Uiso 1 1 calc R . .
C10 C 0.25827(17) 1.0627(7) -0.0696(4) 0.0449(11) Uani 1 1 d . . .
H10A H 0.2542 1.0954 -0.1375 0.054 Uiso 1 1 calc R . .
C12 C 0.27276(15) 0.9690(7) 0.1299(4) 0.0414(10) Uani 1 1 d . . .
H12A H 0.2776 0.9361 0.1982 0.050 Uiso 1 1 calc R . .
N1 N 0.07204(13) 0.6904(6) 0.0957(3) 0.0456(9) Uani 1 1 d . . .
N2 N 0.16049(12) 0.7270(5) 0.1601(3) 0.0400(8) Uani 1 1 d . . .
N3 N 0.20259(12) 0.7777(6) 0.1709(3) 0.0411(8) Uani 1 1 d . . .
N4 N 0.30573(12) 1.0398(5) 0.1079(3) 0.0412(9) Uani 1 1 d . . .
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N4 Cd1 N2 85.32(13) 4_545 . ?
N4 Cd1 N1 151.84(14) 4_545 . ?
N2 Cd1 N1 68.43(13) . . ?
N4 Cd1 I1 96.93(9) 4_545 . ?
N2 Cd1 I1 130.55(10) . . ?
N1 Cd1 I1 92.85(10) . . ?
N4 Cd1 I2 92.45(10) 4_545 . ?
N2 Cd1 I2 105.50(10) . . ?
N1 Cd1 I2 103.94(10) . . ?
I1 Cd1 I2 123.64(2) . . ?
C6 O1 C7 102.4(4) . . ?
N1 C1 C2 121.6(6) . . ?
C3 C2 C1 120.3(5) . . ?
C2 C3 C4 119.1(6) . . ?
C5 C4 C3 117.2(6) . . ?
N1 C5 C4 124.3(5) . . ?
N1 C5 C6 112.5(4) . . ?
C4 C5 C6 123.1(5) . . ?
N2 C6 O1 112.4(4) . . ?
N2 C6 C5 126.3(4) . . ?
O1 C6 C5 121.2(4) . . ?
N3 C7 O1 112.8(4) . . ?
N3 C7 C8 128.8(4) . . ?
O1 C7 C8 118.3(4) . . ?
C9 C8 C12 119.5(4) . . ?
C9 C8 C7 122.1(4) . . ?
C12 C8 C7 118.4(4) . . ?
C8 C9 C10 118.2(4) . . ?
N4 C11 C10 122.3(5) . . ?
C9 C10 C11 119.5(4) . . ?
N4 C12 C8 122.4(4) . . ?
C5 N1 C1 117.6(5) . . ?
C5 N1 Cd1 118.5(3) . . ?
C1 N1 Cd1 123.9(4) . . ?
C6 N2 N3 107.2(4) . . ?
C6 N2 Cd1 113.4(3) . . ?
N3 N2 Cd1 139.3(3) . . ?
C7 N3 N2 105.1(4) . . ?
C12 N4 C11 118.1(4) . . ?
C12 N4 Cd1 117.6(3) . 4 ?
C11 N4 Cd1 124.1(3) . 4 ?
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
Cd1 N4 2.424(4) 4_545 ?
Cd1 N2 2.432(4) . ?
Cd1 N1 2.434(4) . ?
Cd1 I1 2.7055(6) . ?
Cd1 I2 2.7380(7) . ?
O1 C6 1.346(6) . ?
O1 C7 1.363(5) . ?
C1 N1 1.341(6) . ?
C1 C2 1.377(9) . ?
C2 C3 1.357(10) . ?
C3 C4 1.396(8) . ?
C4 C5 1.368(7) . ?
C5 N1 1.340(6) . ?
C5 C6 1.456(7) . ?
C6 N2 1.282(6) . ?
C7 N3 1.289(6) . ?
C7 C8 1.456(7) . ?
C8 C9 1.379(7) . ?
C8 C12 1.380(7) . ?
C9 C10 1.380(7) . ?
C11 N4 1.343(6) . ?
C11 C10 1.380(7) . ?
C12 N4 1.339(6) . ?
N2 N3 1.394(5) . ?
N4 Cd1 2.424(4) 4 ?
