#------------------------------------------------------------------------------
#$Date: 2017-11-27 10:41:59 +0200 (Mon, 27 Nov 2017) $
#$Revision: 203602 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548217.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_1548217
loop_
_publ_author_name
'Hao-Long Zhou'
'Yue-Biao Zhang'
'Jie-Peng Zhang'
'Xiao-Ming Chen'
_publ_section_title
;
 Supramolecular-jack-like guest in ultramicroporous crystal for
 exceptional thermal expansion behaviour
;
_journal_name_full               'Nature Communications'
_journal_page_first              6917
_journal_paper_doi               10.1038/ncomms7917
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C24 H16 Cd N2 O4'
_chemical_formula_weight         508.79
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.9248(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.10785(19)
_cell_length_b                   17.0515(4)
_cell_length_c                   14.7514(3)
_cell_measurement_reflns_used    3900
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      73.3990
_cell_measurement_theta_min      5.1090
_cell_volume                     2518.18(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'Diamond v3.2 (Crystal Impact GbR, 2012)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '/w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8438
_diffrn_reflns_theta_full        69.98
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         4.42
_exptl_absorpt_coefficient_mu    7.185
_exptl_absorpt_correction_T_max  0.5336
_exptl_absorpt_correction_T_min  0.3579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0456
_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)+(0.0805P)²+2.1267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1407
_reflns_number_gt                3923
_reflns_number_total             4698
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        2518.17(9)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1548217
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cd1 Cd 0.86734(3) 0.578269(18) 0.52632(2) 0.04714(15) Uani 1 1 d . . .
O1 O 0.7542(4) 0.5400(2) 0.3891(2) 0.0655(9) Uani 1 1 d . . .
O3 O 0.6899(4) 0.6658(3) 0.5346(3) 0.0794(12) Uani 1 1 d . . .
O4 O 0.8367(4) 0.6566(3) 0.6581(3) 0.0708(10) Uani 1 1 d . . .
O2 O 0.9375(4) 0.4714(2) 0.3975(3) 0.0643(9) Uani 1 1 d . . .
N1 N 1.0062(4) 0.1697(3) 0.0375(3) 0.0603(10) Uani 1 1 d . . .
N2 N 0.2387(4) 0.9795(3) 0.9026(3) 0.0573(9) Uani 1 1 d . . .
C1 C 0.8242(5) 0.4883(3) 0.3596(3) 0.0501(10) Uani 1 1 d . . .
C2 C 0.7654(6) 0.4440(4) 0.2758(4) 0.0668(14) Uani 1 1 d . . .
C3 C 0.8390(5) 0.3878(3) 0.2363(3) 0.0571(11) Uani 1 1 d . . .
H3A H 0.9268 0.3780 0.2619 0.069 Uiso 1 1 calc R . .
C4 C 0.7841(6) 0.3459(4) 0.1592(4) 0.0787(18) Uani 1 1 d . . .
C5 C 0.6514(8) 0.3615(7) 0.1237(7) 0.153(5) Uani 1 1 d . . .
H5A H 0.6121 0.3339 0.0726 0.184 Uiso 1 1 calc R . .
C6 C 0.5777(9) 0.4165(7) 0.1625(8) 0.186(8) Uani 1 1 d . . .
H6A H 0.4895 0.4257 0.1375 0.223 Uiso 1 1 calc R . .
C7 C 0.6338(8) 0.4586(6) 0.2388(6) 0.129(4) Uani 1 1 d . . .
H7A H 0.5838 0.4961 0.2648 0.155 Uiso 1 1 calc R . .
C8 C 1.0331(8) 0.1891(5) 0.1244(5) 0.103(3) Uani 1 1 d . . .
H8 H 1.1021 0.1626 0.1600 0.123 Uiso 1 1 calc R . .
C9 C 0.9663(8) 0.2457(5) 0.1663(5) 0.113(3) Uani 1 1 d . . .
H9 H 0.9920 0.2571 0.2278 0.135 Uiso 1 1 calc R . .
C10 C 0.8619(6) 0.2853(4) 0.1177(4) 0.0688(14) Uani 1 1 d . . .
C11 C 0.8297(9) 0.2593(5) 0.0296(5) 0.110(3) Uani 1 1 d . . .
H11 H 0.7560 0.2806 -0.0067 0.132 Uiso 1 1 calc R . .
C12 C 0.9017(10) 0.2036(5) -0.0059(5) 0.116(3) Uani 1 1 d . . .
H12 H 0.8742 0.1884 -0.0661 0.140 Uiso 1 1 calc R . .
C13 C 0.7295(5) 0.6809(3) 0.6172(3) 0.0580(12) Uani 1 1 d . . .
C14 C 0.6420(5) 0.7322(4) 0.6668(4) 0.0641(13) Uani 1 1 d . . .
C15 C 0.5360(10) 0.7709(8) 0.6233(5) 0.166(6) Uani 1 1 d . . .
H15 H 0.5163 0.7666 0.5600 0.199 Uiso 1 1 calc R . .
C16 C 0.4555(10) 0.8169(7) 0.6698(5) 0.169(6) Uani 1 1 d . . .
H16 H 0.3824 0.8418 0.6368 0.202 Uiso 1 1 calc R . .
C17 C 0.4784(5) 0.8273(3) 0.7605(4) 0.0634(13) Uani 1 1 d . . .
C18 C 0.5858(7) 0.7883(5) 0.8051(4) 0.103(3) Uani 1 1 d . . .
H18 H 0.6062 0.7941 0.8682 0.123 Uiso 1 1 calc R . .
C19 C 0.6658(7) 0.7404(5) 0.7595(5) 0.097(3) Uani 1 1 d . . .
H19 H 0.7365 0.7134 0.7927 0.116 Uiso 1 1 calc R . .
C20 C 0.2036(7) 0.9613(5) 0.8156(4) 0.093(2) Uani 1 1 d . . .
H20 H 0.1249 0.9824 0.7853 0.111 Uiso 1 1 calc R . .
C21 C 0.2777(7) 0.9125(5) 0.7671(5) 0.094(3) Uani 1 1 d . . .
H21 H 0.2487 0.9025 0.7056 0.113 Uiso 1 1 calc R . .
C22 C 0.3943(5) 0.8786(3) 0.8092(4) 0.0588(12) Uani 1 1 d . . .
C23 C 0.4274(6) 0.8978(4) 0.9013(4) 0.0774(17) Uani 1 1 d . . .
H23 H 0.5041 0.8767 0.9345 0.093 Uiso 1 1 calc R . .
C24 C 0.3500(6) 0.9465(4) 0.9428(4) 0.0773(16) Uani 1 1 d . . .
H24 H 0.3767 0.9579 1.0043 0.093 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
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
O1 Cd1 O2 128.45(13) . 3_766
O1 Cd1 N1 93.99(15) . 2_755
O2 Cd1 N1 87.78(15) 3_766 2_755
O1 Cd1 N2 89.28(15) . 2_646
O2 Cd1 N2 86.02(14) 3_766 2_646
N1 Cd1 N2 173.75(15) 2_755 2_646
O1 Cd1 O3 86.26(13) . .
O2 Cd1 O3 145.13(13) 3_766 .
N1 Cd1 O3 93.58(17) 2_755 .
N2 Cd1 O3 91.95(17) 2_646 .
O1 Cd1 O4 140.31(13) . .
O2 Cd1 O4 90.40(13) 3_766 .
N1 Cd1 O4 95.45(16) 2_755 .
N2 Cd1 O4 85.36(16) 2_646 .
O3 Cd1 O4 54.76(12) . .
O1 Cd1 C13 113.32(14) . .
O2 Cd1 C13 117.59(14) 3_766 .
N1 Cd1 C13 96.76(18) 2_755 .
N2 Cd1 C13 86.80(17) 2_646 .
O3 Cd1 C13 27.65(14) . .
O4 Cd1 C13 27.21(14) . .
C1 O1 Cd1 105.8(3) . .
C13 O3 Cd1 92.2(3) . .
C13 O4 Cd1 89.6(3) . .
C1 O2 Cd1 171.0(4) . 3_766
C12 N1 C8 114.4(5) . .
C12 N1 Cd1 124.3(4) . 2_745
C8 N1 Cd1 121.2(4) . 2_745
C20 N2 C24 115.7(5) . .
C20 N2 Cd1 122.1(4) . 2_656
C24 N2 Cd1 121.5(4) . 2_656
O2 C1 O1 122.8(4) . .
O2 C1 C2 119.4(4) . .
O1 C1 C2 117.7(4) . .
C3 C2 C7 119.9(5) . .
C3 C2 C1 121.2(5) . .
C7 C2 C1 118.8(5) . .
C2 C3 C4 121.3(5) . .
C3 C4 C5 117.6(5) . .
C3 C4 C10 121.4(5) . .
C5 C4 C10 121.0(5) . .
C6 C5 C4 121.5(7) . .
C5 C6 C7 120.5(7) . .
C6 C7 C2 119.2(6) . .
N1 C8 C9 124.6(6) . .
C10 C9 C8 120.2(6) . .
C9 C10 C11 113.7(6) . .
C9 C10 C4 122.9(5) . .
C11 C10 C4 123.2(6) . .
C12 C11 C10 121.8(7) . .
N1 C12 C11 124.9(6) . .
O4 C13 O3 123.0(5) . .
O4 C13 C14 119.5(4) . .
O3 C13 C14 117.5(5) . .
O4 C13 Cd1 63.2(3) . .
O3 C13 Cd1 60.2(3) . .
C14 C13 Cd1 174.4(4) . .
C15 C14 C19 116.6(5) . .
C15 C14 C13 122.5(5) . .
C19 C14 C13 120.9(5) . .
C14 C15 C16 121.8(6) . .
C17 C16 C15 122.7(6) . .
C16 C17 C18 115.8(5) . .
C16 C17 C22 122.2(5) . .
C18 C17 C22 122.0(5) . .
C17 C18 C19 122.2(6) . .
C14 C19 C18 120.8(6) . .
N2 C20 C21 123.5(6) . .
C22 C21 C20 120.6(6) . .
C21 C22 C23 114.6(5) . .
C21 C22 C17 122.9(5) . .
C23 C22 C17 122.5(5) . .
C24 C23 C22 120.8(5) . .
N2 C24 C23 124.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.279(4) .
Cd1 O2 2.293(4) 3_766
Cd1 N1 2.298(4) 2_755
Cd1 N2 2.323(4) 2_646
Cd1 O3 2.349(4) .
Cd1 O4 2.414(4) .
Cd1 C13 2.705(5) .
O1 C1 1.245(6) .
O3 C13 1.256(6) .
O4 C13 1.237(6) .
O2 C1 1.238(6) .
O2 Cd1 2.293(4) 3_766
N1 C12 1.294(9) .
N1 C8 1.317(8) .
N1 Cd1 2.298(4) 2_745
N2 C20 1.321(8) .
N2 C24 1.323(8) .
N2 Cd1 2.323(4) 2_656
C1 C2 1.501(7) .
C2 C3 1.389(7) .
C2 C7 1.390(9) .
C3 C4 1.393(7) .
C4 C5 1.396(9) .
C4 C10 1.481(8) .
C5 C6 1.372(11) .
C6 C7 1.388(11) .
C8 C9 1.372(9) .
C9 C10 1.370(9) .
C10 C11 1.370(8) .
C11 C12 1.344(10) .
C13 C14 1.504(7) .
C14 C15 1.345(9) .
C14 C19 1.363(8) .
C15 C16 1.379(10) .
C16 C17 1.338(8) .
C17 C18 1.362(8) .
C17 C22 1.474(7) .
C18 C19 1.387(8) .
C20 C21 1.382(8) .
C21 C22 1.381(8) .
C22 C23 1.393(8) .
C23 C24 1.345(9) .
