#------------------------------------------------------------------------------
#$Date: 2017-11-27 10:42:29 +0200 (Mon, 27 Nov 2017) $
#$Revision: 203604 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548219.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_1548219
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            'C27 H23 Cd N3 O5'
_chemical_formula_weight         581.88
_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                 94.7485(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.70550(15)
_cell_length_b                   17.8498(3)
_cell_length_c                   14.7845(3)
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      73.3380
_cell_measurement_theta_min      4.9440
_cell_volume                     2552.49(8)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0237
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8443
_diffrn_reflns_theta_full        70.00
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         3.89
_exptl_absorpt_coefficient_mu    7.206
_exptl_absorpt_correction_T_max  0.5327
_exptl_absorpt_correction_T_min  0.3571
_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    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       constr
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4788
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0374
_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)+(0.0549P)²+1.8202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                4384
_reflns_number_total             4788
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            4.cif
_cod_data_source_block           4
_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        2552.50(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1548219
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 0.86833(2) 0.581590(12) 0.519255(14) 0.03785(10) Uani 1 1 d . . .
O1 O 0.7619(3) 0.54214(16) 0.38438(18) 0.0521(6) Uani 1 1 d . . .
O3 O 0.6838(3) 0.66640(19) 0.53060(19) 0.0640(8) Uani 1 1 d . . .
O4 O 0.8397(3) 0.66233(17) 0.64654(19) 0.0547(7) Uani 1 1 d . . .
O2 O 0.9344(3) 0.46388(19) 0.4031(2) 0.0599(7) Uani 1 1 d . . .
N1 N 0.9929(3) 0.16497(18) 0.0509(2) 0.0480(7) Uani 1 1 d . . .
N2 N 0.2464(3) 0.99002(19) 0.9051(2) 0.0460(7) Uani 1 1 d . . .
C1 C 0.8245(4) 0.48468(19) 0.3632(2) 0.0396(7) Uani 1 1 d . . .
C2 C 0.7581(4) 0.4373(2) 0.2879(3) 0.0468(8) Uani 1 1 d . . .
C3 C 0.8296(4) 0.3800(2) 0.2491(2) 0.0442(7) Uani 1 1 d . . .
H3 H 0.9203 0.3699 0.2709 0.053 Uiso 1 1 calc R . .
C4 C 0.7675(4) 0.3372(2) 0.1776(3) 0.0526(9) Uani 1 1 d . . .
C5 C 0.6304(5) 0.3514(3) 0.1481(4) 0.0827(18) Uani 1 1 d . . .
H5 H 0.5874 0.3233 0.1009 0.099 Uiso 1 1 calc R . .
C6 C 0.5577(6) 0.4068(4) 0.1882(5) 0.104(3) Uani 1 1 d . . .
H6 H 0.4651 0.4146 0.1691 0.125 Uiso 1 1 calc R . .
C7 C 0.6211(5) 0.4511(3) 0.2566(4) 0.0793(17) Uani 1 1 d . . .
H7 H 0.5725 0.4899 0.2815 0.095 Uiso 1 1 calc R . .
C8 C 1.0088(5) 0.1776(3) 0.1398(3) 0.0588(10) Uani 1 1 d . . .
H8 H 1.0705 0.1475 0.1749 0.071 Uiso 1 1 calc R . .
C9 C 0.9393(5) 0.2326(3) 0.1830(3) 0.0609(11) Uani 1 1 d . . .
H9 H 0.9557 0.2393 0.2454 0.073 Uiso 1 1 calc R . .
C10 C 0.8457(4) 0.2774(2) 0.1340(3) 0.0490(8) Uani 1 1 d . . .
C11 C 0.8272(6) 0.2636(3) 0.0424(3) 0.0701(13) Uani 1 1 d . . .
H11 H 0.7642 0.2922 0.0062 0.084 Uiso 1 1 calc R . .
C12 C 0.9009(6) 0.2080(3) 0.0035(3) 0.0687(13) Uani 1 1 d . . .
H12 H 0.8858 0.2002 -0.0587 0.082 Uiso 1 1 calc R . .
C13 C 0.7264(4) 0.6843(2) 0.6097(3) 0.0477(8) Uani 1 1 d . . .
C14 C 0.6377(4) 0.7346(2) 0.6621(3) 0.0489(8) Uani 1 1 d . . .
C15 C 0.5119(6) 0.7609(4) 0.6247(3) 0.097(2) Uani 1 1 d . . .
H15 H 0.4785 0.7452 0.5670 0.116 Uiso 1 1 calc R . .
C16 C 0.4353(6) 0.8101(4) 0.6718(3) 0.095(2) Uani 1 1 d . . .
H16 H 0.3528 0.8287 0.6440 0.114 Uiso 1 1 calc R . .
C17 C 0.4771(4) 0.8325(2) 0.7588(3) 0.0473(8) Uani 1 1 d . . .
C18 C 0.6007(4) 0.8029(3) 0.7973(3) 0.0578(10) Uani 1 1 d . . .
H18 H 0.6319 0.8164 0.8563 0.069 Uiso 1 1 calc R . .
C19 C 0.6781(4) 0.7541(3) 0.7501(3) 0.0573(10) Uani 1 1 d . . .
H19 H 0.7591 0.7341 0.7783 0.069 Uiso 1 1 calc R . .
C20 C 0.2214(4) 0.9805(3) 0.8155(3) 0.0582(10) Uani 1 1 d . . .
H20 H 0.1528 1.0095 0.7850 0.070 Uiso 1 1 calc R . .
C21 C 0.2913(5) 0.9303(3) 0.7662(3) 0.0577(10) Uani 1 1 d . . .
H21 H 0.2695 0.9259 0.7040 0.069 Uiso 1 1 calc R . .
C22 C 0.3954(4) 0.8859(2) 0.8093(2) 0.0431(7) Uani 1 1 d . . .
C23 C 0.4206(4) 0.8964(3) 0.9017(3) 0.0559(10) Uani 1 1 d . . .
H23 H 0.4884 0.8683 0.9342 0.067 Uiso 1 1 calc R . .
C24 C 0.3466(4) 0.9479(3) 0.9456(3) 0.0548(9) Uani 1 1 d . . .
H24 H 0.3674 0.9540 1.0077 0.066 Uiso 1 1 calc R . .
O5 O 0.7708(14) 0.4627(6) -0.0473(6) 0.325(8) Uani 1 1 d DU . .
N3 N 0.8362(9) 0.5724(5) 0.0301(6) 0.194(5) Uani 1 1 d DU . .
C25 C 0.8050(11) 0.4986(7) 0.0201(8) 0.254(7) Uani 1 1 d DU . .
H25 H 0.8108 0.4713 0.0738 0.305 Uiso 1 1 calc R . .
C27 C 0.8848(19) 0.6065(8) 0.1152(8) 0.280(10) Uani 1 1 d DU . .
H27A H 0.8533 0.5778 0.1644 0.420 Uiso 1 1 calc R . .
H27B H 0.8495 0.6566 0.1176 0.420 Uiso 1 1 calc R . .
H27C H 0.9840 0.6078 0.1204 0.420 Uiso 1 1 calc R . .
C26 C 0.8319(19) 0.6172(8) -0.0488(9) 0.300(10) Uani 1 1 d DU . .
H26A H 0.8285 0.5856 -0.1015 0.450 Uiso 1 1 calc R . .
H26B H 0.9132 0.6480 -0.0469 0.450 Uiso 1 1 calc R . .
H26C H 0.7512 0.6485 -0.0516 0.450 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 128.78(10) . 3_766
O1 Cd1 N1 92.59(11) . 2_755
O2 Cd1 N1 87.66(12) 3_766 2_755
O1 Cd1 N2 90.19(11) . 2_646
O2 Cd1 N2 85.60(12) 3_766 2_646
N1 Cd1 N2 173.01(11) 2_755 2_646
O1 Cd1 O3 88.21(9) . .
O2 Cd1 O3 142.80(10) 3_766 .
N1 Cd1 O3 95.32(13) 2_755 .
N2 Cd1 O3 91.17(12) 2_646 .
O1 Cd1 O4 142.78(9) . .
O2 Cd1 O4 88.06(10) 3_766 .
N1 Cd1 O4 94.27(11) 2_755 .
N2 Cd1 O4 87.35(11) 2_646 .
O3 Cd1 O4 54.75(9) . .
O1 Cd1 C13 115.35(10) . .
O2 Cd1 C13 115.40(11) 3_766 .
N1 Cd1 C13 97.17(13) 2_755 .
N2 Cd1 C13 87.41(12) 2_646 .
O3 Cd1 C13 27.41(11) . .
O4 Cd1 C13 27.45(10) . .
C1 O1 Cd1 106.2(2) . .
C13 O3 Cd1 92.1(2) . .
C13 O4 Cd1 90.1(2) . .
C1 O2 Cd1 176.2(3) . 3_766
C8 N1 C12 116.1(4) . .
C8 N1 Cd1 121.9(3) . 2_745
C12 N1 Cd1 121.8(3) . 2_745
C24 N2 C20 116.0(3) . .
C24 N2 Cd1 122.9(3) . 2_656
C20 N2 Cd1 120.9(3) . 2_656
O2 C1 O1 123.3(3) . .
O2 C1 C2 119.1(3) . .
O1 C1 C2 117.5(3) . .
C3 C2 C7 119.4(4) . .
C3 C2 C1 121.5(3) . .
C7 C2 C1 119.0(4) . .
C2 C3 C4 121.0(3) . .
C5 C4 C3 118.6(4) . .
C5 C4 C10 120.4(4) . .
C3 C4 C10 121.0(3) . .
C6 C5 C4 120.6(4) . .
C5 C6 C7 120.7(5) . .
C6 C7 C2 119.6(4) . .
N1 C8 C9 123.9(4) . .
C10 C9 C8 120.0(4) . .
C9 C10 C11 116.3(4) . .
C9 C10 C4 122.0(4) . .
C11 C10 C4 121.7(4) . .
C10 C11 C12 120.7(4) . .
N1 C12 C11 123.1(4) . .
O3 C13 O4 122.6(3) . .
O3 C13 C14 118.4(3) . .
O4 C13 C14 118.9(3) . .
O3 C13 Cd1 60.5(2) . .
O4 C13 Cd1 62.49(19) . .
C14 C13 Cd1 174.0(3) . .
C19 C14 C15 117.8(4) . .
C19 C14 C13 120.7(3) . .
C15 C14 C13 121.5(4) . .
C16 C15 C14 120.8(4) . .
C17 C16 C15 121.9(4) . .
C16 C17 C18 116.8(4) . .
C16 C17 C22 122.0(4) . .
C18 C17 C22 121.2(3) . .
C19 C18 C17 121.4(4) . .
C14 C19 C18 121.1(4) . .
N2 C20 C21 123.7(4) . .
C20 C21 C22 120.0(4) . .
C23 C22 C21 115.9(4) . .
C23 C22 C17 121.9(3) . .
C21 C22 C17 122.2(3) . .
C24 C23 C22 120.4(4) . .
N2 C24 C23 124.1(4) . .
C25 N3 C26 118.0(10) . .
C25 N3 C27 124.0(10) . .
C26 N3 C27 117.8(10) . .
O5 C25 N3 130.5(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.280(3) .
Cd1 O2 2.297(3) 3_766
Cd1 N1 2.310(3) 2_755
Cd1 N2 2.317(3) 2_646
Cd1 O3 2.362(3) .
Cd1 O4 2.404(3) .
Cd1 C13 2.711(4) .
O1 C1 1.245(4) .
O3 C13 1.249(5) .
O4 C13 1.250(5) .
O2 C1 1.232(5) .
O2 Cd1 2.297(3) 3_766
N1 C8 1.331(5) .
N1 C12 1.332(6) .
N1 Cd1 2.310(3) 2_745
N2 C24 1.331(5) .
N2 C20 1.338(5) .
N2 Cd1 2.317(3) 2_656
C1 C2 1.502(5) .
C2 C3 1.385(5) .
C2 C7 1.393(6) .
C3 C4 1.400(5) .
C4 C5 1.388(6) .
C4 C10 1.487(5) .
C5 C6 1.377(7) .
C6 C7 1.388(7) .
C8 C9 1.378(6) .
C9 C10 1.372(6) .
C10 C11 1.374(6) .
C11 C12 1.377(7) .
C13 C14 1.503(5) .
C14 C19 1.373(5) .
C14 C15 1.380(6) .
C15 C16 1.376(7) .
C16 C17 1.376(6) .
C17 C18 1.389(5) .
C17 C22 1.481(5) .
C18 C19 1.377(6) .
C20 C21 1.369(6) .
C21 C22 1.397(6) .
C22 C23 1.381(5) .
C23 C24 1.363(6) .
O5 C25 1.208(8) .
N3 C25 1.356(9) .
N3 C26 1.412(8) .
N3 C27 1.443(8) .
