#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008069.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_7008069
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           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 112.356(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.057(7)
_cell_length_b                   14.116(14)
_cell_length_c                   8.743(9)
_cell_measurement_temperature    293(2)
_cell_volume                     805.5(14)
_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 0.883
_diffrn_measured_fraction_theta_max 0.883
_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  0.0071
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1597
_diffrn_reflns_theta_full        24.73
_diffrn_reflns_theta_max         24.73
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    5.188
_exptl_absorpt_correction_T_max  0.6581
_exptl_absorpt_correction_T_min  0.5432
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1595
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0342
_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)+(0.0488P)²+4.5649P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0872
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                1548
_reflns_number_total             1595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b416412a.txt
_cod_data_source_block           compound_2
_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      P2(1)
_cod_database_code               7008069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 -0.04970(12) -0.30239(6) -0.49138(11) 0.0376(2) Uani 1 1 d . . .
O1 O -0.2289(11) -0.0352(6) -0.3190(10) 0.037(2) Uani 1 1 d . . .
N1 N -0.2786(14) -0.1792(9) -0.6659(13) 0.037(2) Uani 1 1 d . . .
N2 N -0.1077(14) -0.1769(9) -0.3275(13) 0.040(3) Uani 1 1 d . . .
N3 N -0.0440(16) -0.1516(9) -0.1633(14) 0.045(3) Uani 1 1 d . . .
N4 N -0.0159(16) 0.1022(9) 0.2508(13) 0.044(3) Uani 1 1 d . . .
C1 C -0.3646(19) -0.1829(12) -0.8301(18) 0.051(4) Uani 1 1 d . . .
H1A H -0.3482 -0.2369 -0.8846 0.061 Uiso 1 1 calc R . .
C2 C -0.476(2) -0.1089(14) -0.9204(17) 0.054(4) Uani 1 1 d . . .
H2A H -0.5340 -0.1134 -1.0351 0.065 Uiso 1 1 calc R . .
C3 C -0.505(2) -0.0288(12) -0.8455(18) 0.051(4) Uani 1 1 d . . .
H3A H -0.5798 0.0218 -0.9073 0.062 Uiso 1 1 calc R . .
C4 C -0.4182(18) -0.0249(11) -0.6735(18) 0.047(4) Uani 1 1 d . . .
H4A H -0.4342 0.0279 -0.6158 0.056 Uiso 1 1 calc R . .
C5 C -0.3078(15) -0.1029(10) -0.5930(15) 0.033(3) Uani 1 1 d . . .
C6 C -0.2138(15) -0.1059(9) -0.4157(15) 0.033(3) Uani 1 1 d . . .
C7 C -0.1152(18) -0.0686(10) -0.1643(16) 0.039(3) Uani 1 1 d . . .
C8 C -0.0868(16) -0.0082(10) -0.0212(15) 0.035(3) Uani 1 1 d . . .
C9 C -0.1559(18) 0.0831(9) -0.0369(17) 0.040(3) Uani 1 1 d . . .
H9A H -0.2262 0.1091 -0.1409 0.048 Uiso 1 1 calc R . .
C10 C -0.120(2) 0.1359(11) 0.1031(16) 0.046(3) Uani 1 1 d . . .
H10A H -0.1715 0.1972 0.0927 0.055 Uiso 1 1 calc R . .
C11 C 0.0510(16) 0.0133(11) 0.2698(17) 0.039(3) Uani 1 1 d . . .
H11A H 0.1210 -0.0105 0.3756 0.047 Uiso 1 1 calc R . .
C12 C 0.0178(18) -0.0442(11) 0.1343(17) 0.043(3) Uani 1 1 d . . .
H12A H 0.0655 -0.1062 0.1481 0.051 Uiso 1 1 calc R . .
I1 I 0.32604(16) -0.24887(10) -0.4783(2) 0.0833(5) Uani 1 1 d . . .
I2 I -0.25835(13) -0.43986(7) -0.71361(12) 0.0543(3) 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 84.9(4) 2_545 . ?
N4 Cd1 N1 143.5(4) 2_545 . ?
N2 Cd1 N1 68.3(4) . . ?
N4 Cd1 I1 105.1(3) 2_545 . ?
N2 Cd1 I1 98.9(3) . . ?
N1 Cd1 I1 103.2(2) . . ?
N4 Cd1 I2 95.6(3) 2_545 . ?
N2 Cd1 I2 140.7(2) . . ?
N1 Cd1 I2 90.7(3) . . ?
I1 Cd1 I2 118.60(6) . . ?
C6 O1 C7 102.2(10) . . ?
C5 N1 C1 117.8(12) . . ?
C5 N1 Cd1 117.8(8) . . ?
C1 N1 Cd1 124.3(10) . . ?
C6 N2 N3 107.5(11) . . ?
C6 N2 Cd1 113.6(8) . . ?
N3 N2 Cd1 138.4(8) . . ?
C7 N3 N2 105.1(11) . . ?
C10 N4 C11 120.4(13) . . ?
C10 N4 Cd1 120.8(10) . 2 ?
C11 N4 Cd1 118.8(9) . 2 ?
N1 C1 C2 121.4(15) . . ?
C3 C2 C1 121.1(14) . . ?
C2 C3 C4 118.0(14) . . ?
C5 C4 C3 116.8(13) . . ?
N1 C5 C4 125.0(12) . . ?
N1 C5 C6 114.1(12) . . ?
C4 C5 C6 120.9(12) . . ?
N2 C6 O1 111.3(10) . . ?
N2 C6 C5 125.7(12) . . ?
O1 C6 C5 123.0(11) . . ?
N3 C7 O1 113.9(12) . . ?
N3 C7 C8 127.2(12) . . ?
O1 C7 C8 118.9(12) . . ?
C9 C8 C12 119.0(13) . . ?
C9 C8 C7 122.4(12) . . ?
C12 C8 C7 118.6(13) . . ?
C8 C9 C10 119.1(12) . . ?
N4 C10 C9 121.8(14) . . ?
N4 C11 C12 120.8(13) . . ?
C8 C12 C11 119.0(14) . . ?
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 2.390(11) 2_545 ?
Cd1 N2 2.409(11) . ?
Cd1 N1 2.467(11) . ?
Cd1 I1 2.717(3) . ?
Cd1 I2 2.744(2) . ?
O1 C6 1.338(15) . ?
O1 C7 1.368(15) . ?
N1 C5 1.307(18) . ?
N1 C1 1.330(18) . ?
N2 C6 1.311(16) . ?
N2 N3 1.379(15) . ?
N3 C7 1.273(19) . ?
N4 C10 1.308(17) . ?
N4 C11 1.329(19) . ?
N4 Cd1 2.390(11) 2 ?
C1 C2 1.36(2) . ?
C2 C3 1.36(2) . ?
C3 C4 1.39(2) . ?
C4 C5 1.38(2) . ?
C5 C6 1.436(17) . ?
C7 C8 1.463(19) . ?
C8 C9 1.366(19) . ?
C8 C12 1.374(18) . ?
C9 C10 1.371(19) . ?
C11 C12 1.379(19) . ?
