#------------------------------------------------------------------------------
#$Date: 2017-11-27 10:42:53 +0200 (Mon, 27 Nov 2017) $
#$Revision: 203606 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/82/1548221.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_1548221
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            'C28 H25 Cd N3 O5'
_chemical_formula_weight         595.91
_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                 95.4829(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.79040(15)
_cell_length_b                   17.3660(3)
_cell_length_c                   15.2569(2)
_cell_measurement_reflns_used    5167
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      73.1940
_cell_measurement_theta_min      3.8510
_cell_volume                     2582.11(7)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0190
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8319
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    7.137
_exptl_absorpt_correction_T_max  0.5355
_exptl_absorpt_correction_T_min  0.3598
_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    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.973
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4818
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0320
_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)+(0.0495P)²+1.6755P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0877
_reflns_number_gt                4420
_reflns_number_total             4818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            6.cif
_cod_data_source_block           6
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               1548221
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 0.86450(2) 0.580849(11) 0.519287(12) 0.03163(9) Uani 1 1 d . . .
O1 O 0.7539(2) 0.53452(14) 0.39227(15) 0.0449(5) Uani 1 1 d . . .
O3 O 0.6783(3) 0.66685(17) 0.52914(17) 0.0572(7) Uani 1 1 d . . .
O4 O 0.8387(2) 0.66548(15) 0.64016(16) 0.0494(6) Uani 1 1 d . . .
O2 O 0.9368(3) 0.46188(16) 0.40215(17) 0.0527(6) Uani 1 1 d . . .
N1 N 0.9981(3) 0.16348(16) 0.05289(18) 0.0421(6) Uani 1 1 d . . .
N2 N 0.2478(3) 0.98740(16) 0.90510(18) 0.0407(6) Uani 1 1 d . . .
C1 C 0.8216(3) 0.47784(17) 0.36912(19) 0.0343(6) Uani 1 1 d . . .
C2 C 0.7533(3) 0.42788(18) 0.2965(2) 0.0378(7) Uani 1 1 d . . .
C3 C 0.8275(3) 0.37218(19) 0.2557(2) 0.0382(6) Uani 1 1 d . . .
H3 H 0.9192 0.3639 0.2752 0.046 Uiso 1 1 calc R . .
C4 C 0.7657(3) 0.3286(2) 0.1859(2) 0.0427(7) Uani 1 1 d . . .
C5 C 0.6269(4) 0.3403(2) 0.1592(3) 0.0560(10) Uani 1 1 d . . .
H5 H 0.5847 0.3119 0.1125 0.067 Uiso 1 1 calc R . .
C6 C 0.5514(4) 0.3937(3) 0.2018(3) 0.0644(12) Uani 1 1 d . . .
H6 H 0.4582 0.3998 0.1848 0.077 Uiso 1 1 calc R . .
C7 C 0.6143(4) 0.4381(2) 0.2696(3) 0.0532(9) Uani 1 1 d . . .
H7 H 0.5638 0.4747 0.2972 0.064 Uiso 1 1 calc R . .
C8 C 1.0133(4) 0.1713(2) 0.1397(2) 0.0513(9) Uani 1 1 d . . .
H8 H 1.0758 0.1394 0.1719 0.062 Uiso 1 1 calc R . .
C9 C 0.9414(4) 0.2241(2) 0.1850(2) 0.0509(8) Uani 1 1 d . . .
H9 H 0.9576 0.2279 0.2459 0.061 Uiso 1 1 calc R . .
C10 C 0.8457(3) 0.2712(2) 0.1398(2) 0.0426(7) Uani 1 1 d . . .
C11 C 0.8275(4) 0.2622(2) 0.0489(2) 0.0541(9) Uani 1 1 d . . .
H11 H 0.7632 0.2922 0.0155 0.065 Uiso 1 1 calc R . .
C12 C 0.9045(4) 0.2092(2) 0.0083(2) 0.0544(9) Uani 1 1 d . . .
H12 H 0.8913 0.2047 -0.0526 0.065 Uiso 1 1 calc R . .
C13 C 0.7236(3) 0.6867(2) 0.6054(2) 0.0424(7) Uani 1 1 d . . .
C14 C 0.6374(3) 0.7380(2) 0.6571(2) 0.0430(7) Uani 1 1 d . . .
C15 C 0.5080(4) 0.7623(3) 0.6227(3) 0.0648(12) Uani 1 1 d . . .
H15 H 0.4725 0.7458 0.5672 0.078 Uiso 1 1 calc R . .
C16 C 0.4316(4) 0.8110(3) 0.6709(3) 0.0638(12) Uani 1 1 d . . .
H16 H 0.3456 0.8273 0.6467 0.077 Uiso 1 1 calc R . .
C17 C 0.4803(3) 0.83583(19) 0.7540(2) 0.0407(7) Uani 1 1 d . . .
C18 C 0.6079(4) 0.8100(2) 0.7884(2) 0.0534(10) Uani 1 1 d . . .
H18 H 0.6426 0.8257 0.8445 0.064 Uiso 1 1 calc R . .
C19 C 0.6847(4) 0.7611(2) 0.7406(3) 0.0530(9) Uani 1 1 d . . .
H19 H 0.7695 0.7437 0.7655 0.064 Uiso 1 1 calc R . .
C20 C 0.2221(4) 0.9813(3) 0.8182(2) 0.0560(10) Uani 1 1 d . . .
H20 H 0.1523 1.0114 0.7904 0.067 Uiso 1 1 calc R . .
C21 C 0.2928(4) 0.9329(2) 0.7668(2) 0.0527(9) Uani 1 1 d . . .
H21 H 0.2698 0.9306 0.7063 0.063 Uiso 1 1 calc R . .
C22 C 0.3987(3) 0.88769(19) 0.8059(2) 0.0381(7) Uani 1 1 d . . .
C23 C 0.4250(4) 0.8943(2) 0.8965(2) 0.0471(8) Uani 1 1 d . . .
H23 H 0.4942 0.8650 0.9262 0.057 Uiso 1 1 calc R . .
C24 C 0.3497(4) 0.9437(2) 0.9422(2) 0.0472(8) Uani 1 1 d . . .
H24 H 0.3706 0.9471 1.0028 0.057 Uiso 1 1 calc R . .
O5 O 0.7833(8) 0.4509(4) -0.0483(4) 0.167(3) Uani 1 1 d DU . .
N3 N 0.7877(12) 0.5693(5) 0.0042(8) 0.224(5) Uani 1 1 d DU . .
C25 C 0.8258(11) 0.5217(6) -0.0509(7) 0.197(5) Uani 1 1 d DU . .
C26 C 0.9251(11) 0.5554(6) -0.1109(6) 0.195(6) Uani 1 1 d DU . .
H26A H 1.0085 0.5699 -0.0766 0.292 Uiso 1 1 calc R . .
H26B H 0.8847 0.6000 -0.1401 0.292 Uiso 1 1 calc R . .
H26C H 0.9450 0.5178 -0.1539 0.292 Uiso 1 1 calc R . .
C27 C 0.6843(14) 0.5396(7) 0.0625(9) 0.237(7) Uani 1 1 d DU . .
H27A H 0.6586 0.4880 0.0454 0.356 Uiso 1 1 calc R . .
H27B H 0.6045 0.5720 0.0568 0.356 Uiso 1 1 calc R . .
H27C H 0.7236 0.5398 0.1226 0.356 Uiso 1 1 calc R . .
C28 C 0.8174(15) 0.6509(5) 0.0017(10) 0.285(9) Uani 1 1 d DU . .
H28A H 0.8961 0.6622 0.0421 0.428 Uiso 1 1 calc R . .
H28B H 0.7399 0.6795 0.0181 0.428 Uiso 1 1 calc R . .
H28C H 0.8359 0.6652 -0.0568 0.428 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 129.63(9) . 3_766
O1 Cd1 N1 93.73(10) . 2_755
O2 Cd1 N1 86.97(10) 3_766 2_755
O1 Cd1 N2 88.08(9) . 2_646
O2 Cd1 N2 86.15(10) 3_766 2_646
N1 Cd1 N2 172.35(10) 2_755 2_646
O1 Cd1 O3 88.30(8) . .
O2 Cd1 O3 141.64(9) 3_766 .
N1 Cd1 O3 97.18(11) 2_755 .
N2 Cd1 O3 90.30(11) 2_646 .
O1 Cd1 O4 142.92(8) . .
O2 Cd1 O4 86.74(9) 3_766 .
N1 Cd1 O4 95.45(10) 2_755 .
N2 Cd1 O4 87.51(10) 2_646 .
O3 Cd1 O4 54.93(8) . .
O1 Cd1 C13 115.45(9) . .
O2 Cd1 C13 114.13(10) 3_766 .
N1 Cd1 C13 98.97(11) 2_755 .
N2 Cd1 C13 86.92(11) 2_646 .
O3 Cd1 C13 27.52(9) . .
O4 Cd1 C13 27.53(9) . .
C1 O1 Cd1 107.18(19) . .
C13 O3 Cd1 91.5(2) . .
C13 O4 Cd1 90.65(19) . .
C1 O2 Cd1 170.3(3) . 3_766
C8 N1 C12 116.8(3) . .
C8 N1 Cd1 121.5(2) . 2_745
C12 N1 Cd1 121.6(2) . 2_745
C20 N2 C24 116.1(3) . .
C20 N2 Cd1 119.8(2) . 2_656
C24 N2 Cd1 123.7(2) . 2_656
O2 C1 O1 123.6(3) . .
O2 C1 C2 119.9(3) . .
O1 C1 C2 116.6(3) . .
C3 C2 C7 119.6(3) . .
C3 C2 C1 120.9(3) . .
C7 C2 C1 119.6(3) . .
C2 C3 C4 120.7(3) . .
C5 C4 C3 118.9(3) . .
C5 C4 C10 120.1(3) . .
C3 C4 C10 121.0(3) . .
C6 C5 C4 120.6(3) . .
C5 C6 C7 120.2(3) . .
C6 C7 C2 120.0(3) . .
N1 C8 C9 123.6(3) . .
C10 C9 C8 119.9(3) . .
C9 C10 C11 116.7(3) . .
C9 C10 C4 121.7(3) . .
C11 C10 C4 121.6(3) . .
C12 C11 C10 120.1(4) . .
N1 C12 C11 122.9(3) . .
O4 C13 O3 122.4(3) . .
O4 C13 C14 118.7(3) . .
O3 C13 C14 118.9(3) . .
O4 C13 Cd1 61.82(17) . .
O3 C13 Cd1 61.00(17) . .
C14 C13 Cd1 173.7(3) . .
C19 C14 C15 118.4(3) . .
C19 C14 C13 120.3(3) . .
C15 C14 C13 121.3(3) . .
C16 C15 C14 120.3(3) . .
C17 C16 C15 121.4(3) . .
C16 C17 C18 117.9(3) . .
C16 C17 C22 121.6(3) . .
C18 C17 C22 120.4(3) . .
C17 C18 C19 120.9(3) . .
C14 C19 C18 121.0(3) . .
N2 C20 C21 123.9(3) . .
C20 C21 C22 119.7(3) . .
C23 C22 C21 116.1(3) . .
C23 C22 C17 121.7(3) . .
C21 C22 C17 122.1(3) . .
C24 C23 C22 120.3(3) . .
N2 C24 C23 123.9(3) . .
C25 N3 C28 123.5(10) . .
C25 N3 C27 115.4(10) . .
C28 N3 C27 120.0(9) . .
N3 C25 O5 118.9(9) . .
N3 C25 C26 113.4(9) . .
O5 C25 C26 127.6(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 O1 2.275(2) .
Cd1 O2 2.308(2) 3_766
Cd1 N1 2.316(3) 2_755
Cd1 N2 2.327(3) 2_646
Cd1 O3 2.373(2) .
Cd1 O4 2.390(2) .
Cd1 C13 2.712(3) .
O1 C1 1.256(4) .
O3 C13 1.253(4) .
O4 C13 1.253(4) .
O2 C1 1.223(4) .
O2 Cd1 2.308(2) 3_766
N1 C8 1.325(5) .
N1 C12 1.347(5) .
N1 Cd1 2.316(3) 2_745
N2 C20 1.330(5) .
N2 C24 1.336(5) .
N2 Cd1 2.327(3) 2_656
C1 C2 1.512(4) .
C2 C3 1.392(4) .
C2 C7 1.395(5) .
C3 C4 1.396(5) .
C4 C5 1.395(5) .
C4 C10 1.486(5) .
C5 C6 1.387(5) .
C6 C7 1.387(5) .
C8 C9 1.382(5) .
C9 C10 1.378(5) .
C10 C11 1.389(5) .
C11 C12 1.374(5) .
C13 C14 1.502(4) .
C14 C19 1.373(5) .
C14 C15 1.390(5) .
C15 C16 1.386(5) .
C16 C17 1.380(5) .
C17 C18 1.383(5) .
C17 C22 1.482(4) .
C18 C19 1.388(5) .
C20 C21 1.379(5) .
C21 C22 1.389(5) .
C22 C23 1.386(5) .
C23 C24 1.365(5) .
O5 C25 1.300(8) .
N3 C25 1.260(8) .
N3 C28 1.448(8) .
N3 C27 1.502(8) .
C25 C26 1.515(8) .
