#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:28:38 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178813 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/67/4106796.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_4106796
loop_
_publ_author_name
'Lucas D. DeVries'
'Paul M. Barron'
'Evan P. Hurley'
'Chunhua Hu'
'Wonyoung Choe'
_publ_contact_author_address
; 
New York University
Department of Chemistry
100 Washington Square East Room 1001
New York, NY 10003-6688
USA 
;
_publ_contact_author_name        'Hu, Chunhua'
_publ_section_title
;
 "Nanoscale Lattice Fence" in a Metal-Organic Framework: Interplay between
 Hinged Topology and Highly Anisotropic Thermal Response
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14848
_journal_page_last               14851
_journal_paper_doi               10.1021/ja2032822
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C40 H26 Cd I2 N8'
_chemical_formula_weight         984.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_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            2
_cell_length_a                   8.8045(6)
_cell_length_b                   18.2945(13)
_cell_length_c                   20.3640(15)
_cell_measurement_reflns_used    6254
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.52
_cell_volume                     3280.1(4)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '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  0.0506
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20397
_diffrn_reflns_theta_full        26.04
_diffrn_reflns_theta_max         26.04
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.297
_exptl_absorpt_correction_T_max  0.9033
_exptl_absorpt_correction_T_min  0.5100
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.405
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         3334
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.387
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0476
_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)+(0.0861P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1347
_reflns_number_gt                2542
_reflns_number_total             3334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja2032822_si_003.cif
_cod_data_source_block           c7ch19-200kfsq
_cod_original_sg_symbol_H-M      'P n n m '
_cod_database_code               4106796
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
Cd Cd 0.0000 0.0000 0.5000 0.0361(2) Uani 1 4 d S . .
I I -0.29638(7) 0.07428(3) 0.5000 0.0681(3) Uani 1 2 d SU . .
N1 N 0.4248(6) 0.4301(2) 0.5723(2) 0.0474(11) Uani 1 1 d U . .
H1 H 0.4549 0.4612 0.5420 0.057 Uiso 0.50 1 calc PR . .
N2 N 0.5000 0.5000 0.8804(3) 0.0468(16) Uani 1 2 d S . .
N3 N 0.1282(7) 0.1176(3) 0.5000 0.0388(14) Uani 1 2 d S . .
C1 C 0.3593(7) 0.3633(3) 0.5611(3) 0.0496(14) Uani 1 1 d . . .
C2 C 0.3278(8) 0.3301(4) 0.6235(3) 0.0616(17) Uani 1 1 d U . .
H2 H 0.2830 0.2834 0.6302 0.074 Uiso 1 1 calc R . .
C3 C 0.3726(8) 0.3766(4) 0.6706(3) 0.0609(17) Uani 1 1 d U . .
H3 H 0.3646 0.3692 0.7166 0.073 Uiso 1 1 calc R . .
C4 C 0.4349(7) 0.4397(3) 0.6382(3) 0.0499(14) Uani 1 1 d U . .
C5 C 0.5000 0.5000 0.6708(4) 0.052(2) Uani 1 2 d SU . .
C6 C 0.5000 0.5000 0.7428(4) 0.054(2) Uani 1 2 d SU . .
C7 C 0.3656(8) 0.5022(4) 0.7781(3) 0.0646(18) Uani 1 1 d . . .
H7 H 0.2706 0.5037 0.7560 0.078 Uiso 1 1 calc R . .
C8 C 0.3717(8) 0.5022(4) 0.8467(3) 0.0613(17) Uani 1 1 d . . .
H8 H 0.2787 0.5038 0.8704 0.074 Uiso 1 1 calc R . .
C9 C 0.3305(9) 0.3311(4) 0.5000 0.0428(18) Uani 1 2 d SU . .
C10 C 0.2625(9) 0.2558(5) 0.5000 0.0438(18) Uani 1 2 d SU . .
C11 C 0.3351(11) 0.1972(6) 0.4824(4) 0.040(3) Uani 0.50 1 d PU A -1
H11 H 0.4385 0.2018 0.4696 0.047 Uiso 0.50 1 calc PR A -1
C12 C 0.2702(12) 0.1287(6) 0.4812(5) 0.045(3) Uani 0.50 1 d PU A -1
H12 H 0.3289 0.0884 0.4665 0.054 Uiso 0.50 1 calc PR A -1
C13 C 0.0507(14) 0.1753(7) 0.5239(5) 0.053(3) Uani 0.50 1 d PU A -1
H13 H -0.0494 0.1680 0.5400 0.064 Uiso 0.50 1 calc PR A -1
C14 C 0.1128(13) 0.2454(7) 0.5257(5) 0.052(3) Uani 0.50 1 d PU A -1
H14 H 0.0571 0.2852 0.5435 0.063 Uiso 0.50 1 calc PR A -1
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'
I I -0.4742 1.8119 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0400
-1.00 0.00 0.00 0.0400
0.00 1.00 0.00 0.0500
0.00 -1.00 0.00 0.0500
0.00 0.00 1.00 0.3000
0.00 0.00 -1.00 0.3000
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
N3 Cd N3 180.0 5_556 .
N3 Cd N2 90.0 5_556 7_565
N3 Cd N2 90.0 . 7_565
N3 Cd N2 90.0 5_556 3_546
N3 Cd N2 90.0 . 3_546
N2 Cd N2 180.0 7_565 3_546
N3 Cd I 89.83(14) 5_556 .
N3 Cd I 90.17(14) . .
N2 Cd I 90.0 7_565 .
N2 Cd I 90.0 3_546 .
N3 Cd I 90.17(14) 5_556 5_556
N3 Cd I 89.83(14) . 5_556
N2 Cd I 90.0 7_565 5_556
N2 Cd I 90.0 3_546 5_556
I Cd I 180.0 . 5_556
C4 N1 C1 107.9(5) . .
C4 N1 H1 126.0 . .
C1 N1 H1 126.0 . .
C8 N2 C8 117.5(8) 2_665 .
C8 N2 Cd 121.2(4) 2_665 3_556
C8 N2 Cd 121.2(4) . 3_556
C12 N3 C13 117.5(9) . .
C12 N3 C13 117.5(9) 6_556 6_556
C12 N3 Cd 125.1(6) 6_556 .
C12 N3 Cd 125.1(6) . .
C13 N3 Cd 117.3(6) . .
C13 N3 Cd 117.3(6) 6_556 .
N1 C1 C9 126.8(5) . .
N1 C1 C2 108.2(5) . .
C9 C1 C2 125.1(6) . .
C3 C2 C1 107.9(6) . .
C3 C2 H2 126.0 . .
C1 C2 H2 126.0 . .
C2 C3 C4 107.1(6) . .
C2 C3 H3 126.4 . .
C4 C3 H3 126.4 . .
N1 C4 C5 126.5(6) . .
N1 C4 C3 108.9(5) . .
C5 C4 C3 124.6(6) . .
C4 C5 C4 123.8(8) . 2_665
C4 C5 C6 118.1(4) . .
C4 C5 C6 118.1(4) 2_665 .
C7 C6 C7 117.4(9) 2_665 .
C7 C6 C5 121.3(4) 2_665 .
C7 C6 C5 121.3(4) . .
C6 C7 C8 119.1(7) . .
C6 C7 H7 120.5 . .
C8 C7 H7 120.5 . .
N2 C8 C7 123.4(7) . .
N2 C8 H8 118.3 . .
C7 C8 H8 118.3 . .
C1 C9 C1 125.5(7) 6_556 .
C1 C9 C10 117.2(4) 6_556 .
C1 C9 C10 117.2(4) . .
C11 C10 C14 116.4(9) 6_556 6_556
C11 C10 C14 116.4(9) . .
C11 C10 C9 124.1(7) . .
C11 C10 C9 124.1(7) 6_556 .
C14 C10 C9 119.3(8) 6_556 .
C14 C10 C9 119.3(8) . .
C10 C11 C12 123.5(9) . .
C10 C11 H11 118.3 . .
C12 C11 H11 118.3 . .
N3 C12 C11 121.8(10) . .
N3 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
N3 C13 C14 122.2(10) . .
N3 C13 H13 118.9 . .
C14 C13 H13 118.9 . .
C13 C14 C10 118.2(10) . .
C13 C14 H14 120.9 . .
C10 C14 H14 120.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd N3 2.429(6) 5_556
Cd N3 2.429(6) .
Cd N2 2.436(7) 7_565
Cd N2 2.436(7) 3_546
Cd I 2.9421(6) .
Cd I 2.9421(6) 5_556
N1 C4 1.358(8) .
N1 C1 1.371(7) .
N1 H1 0.8800 .
N2 C8 1.322(8) 2_665
N2 C8 1.322(7) .
N2 Cd 2.436(7) 3_556
N3 C12 1.323(12) 6_556
N3 C12 1.323(12) .
N3 C13 1.348(13) .
N3 C13 1.348(13) 6_556
C1 C9 1.399(7) .
C1 C2 1.435(9) .
C2 C3 1.341(9) .
C2 H2 0.9500 .
C3 C4 1.439(8) .
C3 H3 0.9500 .
C4 C5 1.409(7) .
C5 C4 1.409(7) 2_665
C5 C6 1.466(12) .
C6 C7 1.386(9) 2_665
C6 C7 1.386(9) .
C7 C8 1.398(10) .
C7 H7 0.9500 .
C8 H8 0.9500 .
C9 C1 1.399(7) 6_556
C9 C10 1.502(11) .
C10 C11 1.299(13) .
C10 C11 1.299(13) 6_556
C10 C14 1.431(14) 6_556
C10 C14 1.431(14) .
C11 C12 1.377(15) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.395(17) .
C13 H13 0.9500 .
C14 H14 0.9500 .
