#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:46:34 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180355 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/24/7202437.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_7202437
loop_
_publ_author_name
'Costin-Hogan, Christina E.'
'Chen, Chun-Long'
'Hughes, Emma'
'Pickett, Austin'
'Valencia, Richard'
'Rath, Nigam P.'
'Beatty, Alicia M.'
_publ_section_title
;
 “Reverse” engineering: Toward 0-D cadmium halide
 clusters
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              1910
_journal_paper_doi               10.1039/b812504j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C12 H14 Cd I2 N2'
_chemical_formula_weight         552.45
_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                 115.739(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.107(3)
_cell_length_b                   5.0103(4)
_cell_length_c                   13.4757(13)
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      3.04
_cell_volume                     1527.0(3)
_computing_cell_refinement       'Bruker-Apex II (Bruker, 2006)'
_computing_data_collection       'Bruker-Apex II (Bruker, 2006)'
_computing_data_reduction        'Bruker-SAINT (Bruker, 2006)'
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, G.M., 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0184
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21825
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    5.456
_exptl_absorpt_correction_T_max  0.7355
_exptl_absorpt_correction_T_min  0.3216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2007/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0155
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0087P)²+2.4479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0286
_refine_ls_wR_factor_ref         0.0294
_reflns_number_gt                1559
_reflns_number_total             1749
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812504j.txt
_cod_data_source_block           compound5
_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_cell_volume        1527.0(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7202437
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
I1 I 0.060437(6) -0.33679(3) 0.928420(11) 0.01751(5) Uani 1 1 d . . .
Cd1 Cd 0.0000 -0.00931(4) 0.7500 0.01570(6) Uani 1 2 d S . .
N1 N 0.06830(8) 0.2124(4) 0.71351(16) 0.0156(4) Uani 1 1 d D . .
C1 C 0.12182(9) 0.0591(4) 0.74735(18) 0.0141(5) Uani 1 1 d . . .
C2 C 0.12447(10) -0.1449(4) 0.68033(18) 0.0165(5) Uani 1 1 d . . .
H2 H 0.0920 -0.1776 0.6110 0.020 Uiso 1 1 calc R . .
C3 C 0.17496(10) -0.3011(4) 0.71528(19) 0.0204(5) Uani 1 1 d . . .
H3 H 0.1770 -0.4414 0.6696 0.024 Uiso 1 1 calc R . .
C4 C 0.22235(10) -0.2545(4) 0.8159(2) 0.0224(5) Uani 1 1 d . . .
H4 H 0.2569 -0.3615 0.8395 0.027 Uiso 1 1 calc R . .
C5 C 0.21895(10) -0.0508(5) 0.8820(2) 0.0226(5) Uani 1 1 d . . .
H5 H 0.2514 -0.0181 0.9513 0.027 Uiso 1 1 calc R . .
C6 C 0.16877(10) 0.1064(4) 0.84857(19) 0.0186(5) Uani 1 1 d . . .
H6 H 0.1666 0.2453 0.8947 0.022 Uiso 1 1 calc R . .
H1A H 0.0745(11) 0.360(4) 0.750(2) 0.027(7) Uiso 1 1 d D . .
H1B H 0.0548(10) 0.244(5) 0.6446(16) 0.020(7) Uiso 1 1 d D . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.02213(9) 0.01832(8) 0.01170(8) 0.00091(6) 0.00700(6) 0.00055(6)
Cd1 0.01534(13) 0.01849(12) 0.01448(12) 0.000 0.00762(10) 0.000
N1 0.0190(11) 0.0132(9) 0.0149(11) 0.0003(8) 0.0077(9) 0.0007(8)
C1 0.0145(12) 0.0134(10) 0.0164(12) 0.0040(9) 0.0086(10) -0.0013(9)
C2 0.0175(12) 0.0170(11) 0.0153(12) 0.0004(9) 0.0073(10) -0.0021(9)
C3 0.0220(13) 0.0153(11) 0.0285(13) -0.0002(10) 0.0153(11) -0.0016(10)
C4 0.0166(13) 0.0181(11) 0.0322(14) 0.0070(10) 0.0104(11) 0.0012(9)
C5 0.0174(13) 0.0238(12) 0.0195(12) 0.0040(10) 0.0014(10) -0.0059(10)
C6 0.0213(13) 0.0161(11) 0.0173(12) -0.0016(9) 0.0073(10) -0.0051(9)
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'
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
N1 Cd1 N1 121.37(10) 2_556 . ?
N1 Cd1 I1 106.49(5) 2_556 . ?
N1 Cd1 I1 107.38(5) . . ?
N1 Cd1 I1 107.38(5) 2_556 2_556 ?
N1 Cd1 I1 106.49(5) . 2_556 ?
I1 Cd1 I1 106.988(12) . 2_556 ?
C1 N1 Cd1 111.06(13) . . ?
C1 N1 H1A 111.3(18) . . ?
Cd1 N1 H1A 105.3(17) . . ?
C1 N1 H1B 108.7(16) . . ?
Cd1 N1 H1B 110.3(16) . . ?
H1A N1 H1B 110(2) . . ?
C6 C1 C2 120.6(2) . . ?
C6 C1 N1 120.0(2) . . ?
C2 C1 N1 119.3(2) . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C4 C3 C2 120.6(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 119.3(2) . . ?
C1 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
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
I1 Cd1 2.7580(3) . ?
Cd1 N1 2.2690(19) 2_556 ?
Cd1 N1 2.2691(19) . ?
Cd1 I1 2.7580(3) 2_556 ?
N1 C1 1.439(3) . ?
N1 H1A 0.864(19) . ?
N1 H1B 0.854(19) . ?
C1 C6 1.382(3) . ?
C1 C2 1.385(3) . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Cd1 N1 C1 150.73(16) 2_556 . . . ?
I1 Cd1 N1 C1 28.10(15) . . . . ?
I1 Cd1 N1 C1 -86.23(14) 2_556 . . . ?
Cd1 N1 C1 C6 -96.5(2) . . . . ?
Cd1 N1 C1 C2 80.0(2) . . . . ?
C6 C1 C2 C3 -0.4(3) . . . . ?
N1 C1 C2 C3 -176.9(2) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C2 C1 C6 C5 0.7(3) . . . . ?
N1 C1 C6 C5 177.1(2) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
