#------------------------------------------------------------------------------
#$Date: 2016-03-26 22:26:07 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180505 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/74/7217433.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_7217433
loop_
_publ_author_name
'Fernando, Isurika R.'
'Mo, Yirong'
'Mezei, Gellert'
_publ_section_title
;
 Metal-binding studies of linear rigid-axle [2]pseudorotaxanes with in
 situ generated anionic metal halide complexes
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              7320
_journal_paper_doi               10.1039/C4CE00789A
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C20 H16 Cd I4 N4'
_chemical_formula_weight         932.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2446(9)
_cell_length_b                   16.4684(14)
_cell_length_c                   14.9546(13)
_cell_measurement_reflns_used    3343
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.34
_cell_volume                     2523.0(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.731
_diffrn_measured_fraction_theta_max 0.731
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0754
_diffrn_reflns_av_sigmaI/netI    0.2151
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16113
_diffrn_reflns_theta_full        30.69
_diffrn_reflns_theta_max         30.69
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    5.774
_exptl_absorpt_correction_T_max  0.8458
_exptl_absorpt_correction_T_min  0.4402
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.555
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5724
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.554
_refine_ls_R_factor_all          0.1342
_refine_ls_R_factor_gt           0.0418
_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)+(0.1000P)²+0.8151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                2527
_reflns_number_total             5724
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7216369
_cod_data_source_file            c4ce00789a2.cif
_cod_data_source_block           PyBP[CdI4]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/RSC/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 
;
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               7217433
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
I1 I 0.81620(8) 0.20967(4) 0.80355(4) 0.02842(19) Uani 1 1 d .
I2 I 1.08886(8) 0.28649(4) 0.58324(4) 0.02727(19) Uani 1 1 d .
I3 I 0.76002(8) 0.45568(4) 0.65900(4) 0.02797(19) Uani 1 1 d .
I4 I 1.08969(8) 0.41785(4) 0.85517(4) 0.02905(19) Uani 1 1 d .
Cd1 Cd 0.93599(8) 0.34052(4) 0.72366(5) 0.02406(19) Uani 1 1 d .
N1 N 0.4911(10) 0.4110(5) 0.8968(6) 0.028(2) Uani 1 1 d .
N2 N 0.7626(9) 0.6019(4) 0.9111(5) 0.023(2) Uani 1 1 d .
N3 N 1.1559(9) 0.9448(5) 0.8781(5) 0.0206(19) Uani 1 1 d U
N4 N 1.3508(11) 1.1660(5) 0.8332(6) 0.034(2) Uani 1 1 d .
C1 C 0.4534(12) 0.4893(5) 0.8880(6) 0.028(3) Uani 1 1 d .
H1 H 0.3653 0.5006 0.8798 0.034 Uiso 1 1 calc R
C2 C 0.5399(11) 0.5523(6) 0.8908(7) 0.026(2) Uani 1 1 d .
H2 H 0.5117 0.6052 0.8812 0.031 Uiso 1 1 calc R
C3 C 0.6685(11) 0.5366(5) 0.9078(6) 0.022(2) Uani 1 1 d .
C4 C 0.7122(12) 0.4569(5) 0.9160(6) 0.025(2) Uani 1 1 d .
H4 H 0.8001 0.4450 0.9246 0.030 Uiso 1 1 calc R
C5 C 0.6192(13) 0.3963(6) 0.9109(7) 0.034(3) Uani 1 1 d .
H5 H 0.6461 0.3427 0.9174 0.041 Uiso 1 1 calc R
C6 C 0.7352(10) 0.6700(6) 0.9596(6) 0.021(2) Uani 1 1 d .
H6 H 0.6605 0.6714 0.9949 0.025 Uiso 1 1 calc R
C7 C 0.8144(10) 0.7354(6) 0.9573(6) 0.022(2) Uani 1 1 d .
H7 H 0.7934 0.7819 0.9897 0.026 Uiso 1 1 calc R
C8 C 0.9291(11) 0.7328(6) 0.9056(7) 0.027(2) Uani 1 1 d .
C9 C 0.9582(11) 0.6618(5) 0.8593(7) 0.026(2) Uani 1 1 d .
H9 H 1.0345 0.6576 0.8259 0.031 Uiso 1 1 calc R
C10 C 0.8723(11) 0.5980(6) 0.8639(6) 0.026(2) Uani 1 1 d .
H10 H 0.8914 0.5505 0.8329 0.031 Uiso 1 1 calc R
C11 C 1.1169(11) 0.9230(5) 0.9604(6) 0.024(2) Uani 1 1 d .
H11 H 1.1396 0.9544 1.0098 0.029 Uiso 1 1 calc R
C12 C 1.0421(11) 0.8529(5) 0.9713(6) 0.025(3) Uani 1 1 d .
H12 H 1.0102 0.8391 1.0275 0.030 Uiso 1 1 calc R
C13 C 1.0155(11) 0.8038(5) 0.8982(6) 0.022(2) Uani 1 1 d .
C14 C 1.0613(11) 0.8255(5) 0.8141(6) 0.025(3) Uani 1 1 d .
H14 H 1.0460 0.7929 0.7645 0.030 Uiso 1 1 calc R
C15 C 1.1301(11) 0.8971(6) 0.8067(6) 0.028(3) Uani 1 1 d .
H15 H 1.1599 0.9132 0.7507 0.034 Uiso 1 1 calc R
C16 C 1.2254(13) 1.1547(6) 0.8067(8) 0.035(3) Uani 1 1 d .
H16 H 1.1831 1.1967 0.7769 0.042 Uiso 1 1 calc R
C17 C 1.1578(12) 1.0835(6) 0.8222(7) 0.033(3) Uani 1 1 d .
H17 H 1.0708 1.0779 0.8054 0.040 Uiso 1 1 calc R
C18 C 1.2243(10) 1.0206(6) 0.8637(6) 0.020(2) Uani 1 1 d .
C19 C 1.3498(11) 1.0302(5) 0.8912(6) 0.023(2) Uani 1 1 d .
H19 H 1.3940 0.9882 0.9198 0.028 Uiso 1 1 calc R
C20 C 1.4107(12) 1.1046(6) 0.8753(7) 0.032(3) Uani 1 1 d .
H20 H 1.4961 1.1118 0.8947 0.039 Uiso 1 1 calc R
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
I1 Cd1 I2 109.27(3)
I1 Cd1 I3 113.24(4)
I2 Cd1 I3 108.75(3)
I1 Cd1 I4 107.42(3)
I2 Cd1 I4 110.99(4)
I3 Cd1 I4 107.17(3)
C1 N1 C5 117.6(9)
C10 N2 C6 119.8(8)
C10 N2 C3 120.6(7)
C6 N2 C3 119.6(8)
C15 N3 C11 120.8(8)
C15 N3 C18 118.6(7)
C11 N3 C18 120.6(8)
C16 N4 C20 117.8(9)
N1 C1 C2 122.4(11)
C3 C2 C1 119.2(10)
C2 C3 C4 120.4(10)
C2 C3 N2 120.5(8)
C4 C3 N2 119.0(10)
C5 C4 C3 117.0(11)
N1 C5 C4 123.3(9)
C7 C6 N2 121.3(8)
C6 C7 C8 119.4(9)
C9 C8 C7 118.6(9)
C9 C8 C13 120.1(9)
C7 C8 C13 121.3(8)
C10 C9 C8 118.8(9)
N2 C10 C9 122.1(9)
N3 C11 C12 119.4(9)
C11 C12 C13 119.9(8)
C12 C13 C14 119.8(9)
C12 C13 C8 121.5(8)
C14 C13 C8 118.4(9)
C15 C14 C13 117.7(9)
N3 C15 C14 122.3(8)
N4 C16 C17 122.8(11)
C18 C17 C16 117.5(12)
C19 C18 C17 120.9(9)
C19 C18 N3 120.9(9)
C17 C18 N3 118.2(10)
C18 C19 C20 118.2(10)
N4 C20 C19 122.6(11)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I1 Cd1 2.7527(9)
I2 Cd1 2.7665(9)
I3 Cd1 2.7895(11)
I4 Cd1 2.8231(11)
N1 C1 1.352(12)
N1 C5 1.351(17)
N2 C10 1.329(12)
N2 C6 1.364(11)
N2 C3 1.446(13)
N3 C15 1.350(12)
N3 C11 1.344(11)
N3 C18 1.448(12)
N4 C16 1.357(17)
N4 C20 1.340(14)
C1 C2 1.365(14)
C2 C3 1.366(16)
C3 C4 1.391(12)
C4 C5 1.383(16)
C6 C7 1.349(14)
C7 C8 1.407(13)
C8 C9 1.392(13)
C8 C13 1.471(14)
C9 C10 1.372(14)
C11 C12 1.396(13)
C12 C13 1.387(13)
C13 C14 1.389(12)
C14 C15 1.378(13)
C16 C17 1.383(14)
C17 C18 1.386(15)
C18 C19 1.359(15)
C19 C20 1.396(13)
