#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:48:11 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180356 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/25/7202552.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_7202552
loop_
_publ_author_name
'Jana, Atish Dipankar'
'Ghosh, Ananta Kumar'
'Ghoshal, Debajyoti'
'Mostafa, Golam'
'Chaudhuri, Nirmalendu Ray'
_publ_section_title
;
 Towards rational design of supramolecular helices using linear
 pseudohalides in Cd(ii) - 2,2?-biimidazole system
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              304
_journal_paper_doi               10.1039/b614979k
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         'C16 H12 Cd N14'
_chemical_formula_sum            'C16 H12 Cd N14'
_chemical_formula_weight         512.81
_chemical_name_systematic
;
?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   13.3982(4)
_cell_length_b                   7.7207(2)
_cell_length_c                   19.1997(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1986.08(9)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    'ORTEP3 for windows (Farugia 1997)'
_computing_publication_material  'PLATON-2003 (Spek 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14615
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  .8863
_exptl_absorpt_correction_T_min  .7613
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   empirical
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          .19
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .11
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.614
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0544
_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)+(0.0703P)²+4.1044P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1470
_reflns_number_gt                2195
_reflns_number_total             2263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614979k.txt
_cod_data_source_block           Complex3
_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_database_code               7202552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -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
Cd1 Cd 0.5000 0.67126(5) 0.2500 0.04184(19) Uani 1 2 d S . .
N1 N 0.4890(2) 0.4799(5) 0.1524(2) 0.0478(8) Uani 1 1 d . . .
N2 N 0.3899(3) 0.3782(5) 0.0710(2) 0.0555(9) Uani 1 1 d . . .
H2N H 0.3363 0.3538 0.0484 0.067 Uiso 1 1 d R . .
N3 N 0.3324(3) 0.6303(5) 0.2280(2) 0.0451(7) Uani 1 1 d . . .
N4 N 0.2158(3) 0.5290(5) 0.1598(2) 0.0512(9) Uani 1 1 d . . .
H4N H 0.1875 0.4770 0.1254 0.061 Uiso 1 1 d R . .
N5 N 0.4672(4) 0.8845(6) 0.3341(2) 0.0618(10) Uani 1 1 d . . .
N6 N 0.3310(4) 0.9358(9) 0.4144(3) 0.0906(11) Uani 1 1 d U . .
N7 N 0.3160(4) 1.1069(8) 0.5178(3) 0.0860(16) Uani 1 1 d . . .
C1 C 0.5449(4) 0.3946(7) 0.1041(3) 0.0579(11) Uani 1 1 d . . .
H1 H 0.6138 0.3818 0.1059 0.070 Uiso 1 1 calc R . .
C2 C 0.4857(4) 0.3314(7) 0.0531(3) 0.0622(14) Uani 1 1 d . . .
H2 H 0.5055 0.2693 0.0139 0.075 Uiso 1 1 calc R . .
C3 C 0.3957(3) 0.4694(5) 0.1307(2) 0.0447(9) Uani 1 1 d . . .
C4 C 0.3148(3) 0.5431(5) 0.1706(2) 0.0439(9) Uani 1 1 d . . .
C5 C 0.1690(3) 0.6111(7) 0.2126(3) 0.0566(11) Uani 1 1 d . . .
H5 H 0.1005 0.6223 0.2187 0.068 Uiso 1 1 calc R . .
C6 C 0.2417(4) 0.6740(6) 0.2550(2) 0.0509(11) Uani 1 1 d . . .
H6 H 0.2313 0.7367 0.2957 0.061 Uiso 1 1 calc R . .
C7 C 0.4086(5) 0.9118(11) 0.3746(3) 0.0887(12) Uani 1 1 d U . .
C8 C 0.3299(5) 1.0285(11) 0.4700(4) 0.0881(12) Uani 1 1 d U . .
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'
Cd Cd -0.8075 1.2024 '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'
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
N3 Cd1 N3 164.22(19) . 4_655 ?
N3 Cd1 N5 92.32(16) . . ?
N3 Cd1 N5 98.75(15) 4_655 . ?
N3 Cd1 N5 98.75(15) . 4_655 ?
N3 Cd1 N5 92.32(16) 4_655 4_655 ?
N5 Cd1 N5 90.9(2) . 4_655 ?
N3 Cd1 N1 73.22(13) . . ?
N3 Cd1 N1 96.84(12) 4_655 . ?
N5 Cd1 N1 163.95(15) . . ?
N5 Cd1 N1 84.60(16) 4_655 . ?
N3 Cd1 N1 96.84(12) . 4_655 ?
N3 Cd1 N1 73.22(13) 4_655 4_655 ?
N5 Cd1 N1 84.60(16) . 4_655 ?
N5 Cd1 N1 163.95(15) 4_655 4_655 ?
N1 Cd1 N1 103.6(2) . 4_655 ?
C3 N1 C1 105.9(4) . . ?
C3 N1 Cd1 110.2(3) . . ?
C1 N1 Cd1 143.0(3) . . ?
C3 N2 C2 107.2(4) . . ?
C3 N2 H2N 126.3 . . ?
C2 N2 H2N 126.5 . . ?
C4 N3 C6 106.6(4) . . ?
C4 N3 Cd1 113.5(3) . . ?
C6 N3 Cd1 139.8(3) . . ?
C4 N4 C5 107.7(4) . . ?
C4 N4 H4N 126.1 . . ?
C5 N4 H4N 126.2 . . ?
C7 N5 Cd1 137.5(5) . . ?
C8 N6 C7 125.1(6) . . ?
C2 C1 N1 110.2(4) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
C1 C2 N2 105.7(5) . . ?
C1 C2 H2 127.2 . . ?
N2 C2 H2 127.2 . . ?
N1 C3 N2 110.9(4) . . ?
N1 C3 C4 121.2(4) . . ?
N2 C3 C4 127.9(4) . . ?
N3 C4 N4 110.3(4) . . ?
N3 C4 C3 120.9(3) . . ?
N4 C4 C3 128.7(4) . . ?
N4 C5 C6 106.6(4) . . ?
N4 C5 H5 126.7 . . ?
C6 C5 H5 126.7 . . ?
C5 C6 N3 108.8(4) . . ?
C5 C6 H6 125.6 . . ?
N3 C6 H6 125.6 . . ?
N5 C7 N6 171.4(7) . . ?
N7 C8 N6 171.0(7) . . ?
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 N3 2.306(3) . ?
Cd1 N3 2.306(3) 4_655 ?
Cd1 N5 2.348(4) . ?
Cd1 N5 2.348(4) 4_655 ?
Cd1 N1 2.390(4) . ?
Cd1 N1 2.390(4) 4_655 ?
N1 C3 1.320(5) . ?
N1 C1 1.363(6) . ?
N2 C3 1.346(6) . ?
N2 C2 1.377(7) . ?
N2 H2N 0.8600 . ?
N3 C4 1.312(6) . ?
N3 C6 1.364(6) . ?
N4 C4 1.347(5) . ?
N4 C5 1.350(7) . ?
N4 H4N 0.8609 . ?
N5 C7 1.124(7) . ?
N6 C8 1.284(8) . ?
N6 C7 1.305(7) . ?
N7 C8 1.116(8) . ?
C1 C2 1.351(8) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 C4 1.444(6) . ?
C5 C6 1.359(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
