#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/59/1515996.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_1515996
loop_
_publ_author_name
'Pyzer-Knapp, Edward O.'
'Thompson, Hugh P. G.'
'Schiffmann, Florian'
'Jelfs, Kim E.'
'Chong, Samantha Y.'
'Little, Marc A.'
'Cooper, Andrew I.'
'Day, Graeme M.'
_publ_section_title
;
 Predicted crystal energy landscapes of porous organic cages
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2235
_journal_paper_doi               10.1039/c4sc00095a
_journal_volume                  5
_journal_year                    2014
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C66 H72 N12'
_chemical_formula_sum            'C66 H72 N12'
_chemical_formula_weight         1033.36
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           210
_space_group_name_Hall           'F 4d 2 3'
_space_group_name_H-M_alt        'F 41 3 2'
_symmetry_space_group_name_Hall  'F 4d 2 3'
_symmetry_space_group_name_H-M   'F 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-06-24
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   24.242(9)
_cell_length_b                   24.242(9)
_cell_length_c                   24.242(9)
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    350
_cell_measurement_theta_max      18.139
_cell_measurement_theta_min      2.377
_cell_volume                     14246(9)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      350.0
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1241
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26833
_diffrn_reflns_theta_full        18.81
_diffrn_reflns_theta_max         18.81
_diffrn_reflns_theta_min         1.45
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.058
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1773 before and 0.1003 after correction.
The Ratio of minimum to maximum transmission is 0.5711.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.964
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4416
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.338
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         480
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.1270
_refine_ls_R_factor_gt           0.1146
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2692
_refine_ls_wR_factor_ref         0.2904
_reflns_number_gt                408
_reflns_number_total             480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4sc00095a9.cif
_cod_data_source_block           CC4_beta_350K
_cod_database_code               1515996
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: H6A(0.5) H6B(0.5)
3.a Ternary CH refined with riding coordinates:
 C4(H4)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+1/4, x+1/4, z+1/4'
3 '-x, -y, z'
4 'y+1/4, -x+1/4, z+1/4'
5 'x+1/4, -z+1/4, y+1/4'
6 'x, -y, -z'
7 'x+1/4, z+1/4, -y+1/4'
8 'z+1/4, y+1/4, -x+1/4'
9 '-x, y, -z'
10 '-z+1/4, y+1/4, x+1/4'
11 'z, x, y'
12 'y, z, x'
13 '-y, -z, x'
14 'z, -x, -y'
15 '-y, z, -x'
16 '-z, -x, y'
17 '-z, x, -y'
18 'y, -z, -x'
19 'y+1/4, x+1/4, -z+1/4'
20 '-y+1/4, -x+1/4, -z+1/4'
21 '-x+1/4, z+1/4, y+1/4'
22 '-x+1/4, -z+1/4, -y+1/4'
23 'z+1/4, -y+1/4, x+1/4'
24 '-z+1/4, -y+1/4, -x+1/4'
25 'x, y+1/2, z+1/2'
26 '-y+1/4, x+3/4, z+3/4'
27 '-x, -y+1/2, z+1/2'
28 'y+1/4, -x+3/4, z+3/4'
29 'x+1/4, -z+3/4, y+3/4'
30 'x, -y+1/2, -z+1/2'
31 'x+1/4, z+3/4, -y+3/4'
32 'z+1/4, y+3/4, -x+3/4'
33 '-x, y+1/2, -z+1/2'
34 '-z+1/4, y+3/4, x+3/4'
35 'z, x+1/2, y+1/2'
36 'y, z+1/2, x+1/2'
37 '-y, -z+1/2, x+1/2'
38 'z, -x+1/2, -y+1/2'
39 '-y, z+1/2, -x+1/2'
40 '-z, -x+1/2, y+1/2'
41 '-z, x+1/2, -y+1/2'
42 'y, -z+1/2, -x+1/2'
43 'y+1/4, x+3/4, -z+3/4'
44 '-y+1/4, -x+3/4, -z+3/4'
45 '-x+1/4, z+3/4, y+3/4'
46 '-x+1/4, -z+3/4, -y+3/4'
47 'z+1/4, -y+3/4, x+3/4'
48 '-z+1/4, -y+3/4, -x+3/4'
49 'x+1/2, y, z+1/2'
50 '-y+3/4, x+1/4, z+3/4'
51 '-x+1/2, -y, z+1/2'
52 'y+3/4, -x+1/4, z+3/4'
53 'x+3/4, -z+1/4, y+3/4'
54 'x+1/2, -y, -z+1/2'
55 'x+3/4, z+1/4, -y+3/4'
56 'z+3/4, y+1/4, -x+3/4'
57 '-x+1/2, y, -z+1/2'
58 '-z+3/4, y+1/4, x+3/4'
59 'z+1/2, x, y+1/2'
60 'y+1/2, z, x+1/2'
61 '-y+1/2, -z, x+1/2'
62 'z+1/2, -x, -y+1/2'
63 '-y+1/2, z, -x+1/2'
64 '-z+1/2, -x, y+1/2'
65 '-z+1/2, x, -y+1/2'
66 'y+1/2, -z, -x+1/2'
67 'y+3/4, x+1/4, -z+3/4'
68 '-y+3/4, -x+1/4, -z+3/4'
69 '-x+3/4, z+1/4, y+3/4'
70 '-x+3/4, -z+1/4, -y+3/4'
71 'z+3/4, -y+1/4, x+3/4'
72 '-z+3/4, -y+1/4, -x+3/4'
73 'x+1/2, y+1/2, z'
74 '-y+3/4, x+3/4, z+1/4'
75 '-x+1/2, -y+1/2, z'
76 'y+3/4, -x+3/4, z+1/4'
77 'x+3/4, -z+3/4, y+1/4'
78 'x+1/2, -y+1/2, -z'
79 'x+3/4, z+3/4, -y+1/4'
80 'z+3/4, y+3/4, -x+1/4'
81 '-x+1/2, y+1/2, -z'
82 '-z+3/4, y+3/4, x+1/4'
83 'z+1/2, x+1/2, y'
84 'y+1/2, z+1/2, x'
85 '-y+1/2, -z+1/2, x'
86 'z+1/2, -x+1/2, -y'
87 '-y+1/2, z+1/2, -x'
88 '-z+1/2, -x+1/2, y'
89 '-z+1/2, x+1/2, -y'
90 'y+1/2, -z+1/2, -x'
91 'y+3/4, x+3/4, -z+1/4'
92 '-y+3/4, -x+3/4, -z+1/4'
93 '-x+3/4, z+3/4, y+1/4'
94 '-x+3/4, -z+3/4, -y+1/4'
95 'z+3/4, -y+3/4, x+1/4'
96 '-z+3/4, -y+3/4, -x+1/4'
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_posn
_atom_site_refinement_flags_adp
N1 N 0.4507(3) 0.2324(3) 0.5401(3) 0.108(2) Uani 1 1 d . .
C1 C 0.4415(3) 0.1172(4) 0.6356(4) 0.107(3) Uani 1 1 d . .
H1 H 0.4721 0.1261 0.6571 0.128 Uiso 1 1 calc R .
C4 C 0.4901(3) 0.2764(3) 0.5295(3) 0.100(3) Uani 1 1 d . .
H4 H 0.5219 0.2718 0.5541 0.120 Uiso 1 1 calc R .
C2 C 0.4284(3) 0.1494(3) 0.5904(4) 0.100(3) Uani 1 1 d . .
C3 C 0.4631(4) 0.1969(4) 0.5767(4) 0.104(3) Uani 1 1 d . .
H3 H 0.4960 0.2014 0.5958 0.125 Uiso 1 1 calc R .
C5 C 0.4669(4) 0.3331(3) 0.5369(4) 0.135(4) Uani 1 1 d . .
H5A H 0.4283 0.3340 0.5266 0.162 Uiso 1 1 calc R .
H5B H 0.4703 0.3449 0.5751 0.162 Uiso 1 1 calc R .
C6 C 0.5000 0.3697(6) 0.5000 0.176(7) Uani 1 2 d S T
H6A H 0.5242 0.3931 0.5217 0.211 Uiso 0.50 1 calc R .
H6B H 0.4758 0.3931 0.4783 0.211 Uiso 0.50 1 calc R .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.106(5) 0.103(5) 0.115(5) 0.003(4) -0.017(4) -0.005(5)
C1 0.115(6) 0.109(7) 0.097(7) 0.014(6) -0.007(6) -0.011(6)
C4 0.108(6) 0.087(5) 0.105(5) -0.002(4) -0.015(4) -0.008(5)
C2 0.104(7) 0.084(6) 0.111(7) -0.004(6) 0.008(6) -0.010(5)
C3 0.104(6) 0.112(7) 0.096(6) -0.003(5) -0.018(5) -0.002(5)
C5 0.172(9) 0.094(7) 0.139(7) -0.016(6) 0.009(6) 0.006(6)
C6 0.257(19) 0.090(9) 0.181(14) 0.000 0.063(14) 0.000
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'
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
C3 N1 C4 117.7(7) . .
C2 C1 H1 119.6 40_655 .
C2 C1 H1 119.6 . .
C2 C1 C2 120.8(8) . 40_655
N1 C4 C4 112.1(6) . 9_656
N1 C4 H4 109.1 . .
N1 C4 C5 113.9(7) . .
C4 C4 H4 109.1 9_656 .
C5 C4 C4 103.5(5) . 9_656
C5 C4 H4 109.1 . .
C1 C2 C1 119.2(8) . 87_546
C1 C2 C3 119.6(10) . .
C1 C2 C3 121.2(10) 87_546 .
N1 C3 C2 123.8(8) . .
N1 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
C4 C5 H5A 110.6 . .
C4 C5 H5B 110.6 . .
H5A C5 H5B 108.7 . .
C6 C5 C4 105.8(8) . .
C6 C5 H5A 110.6 . .
C6 C5 H5B 110.6 . .
C5 C6 C5 107.2(10) . 9_656
C5 C6 H6A 110.3 9_656 .
C5 C6 H6A 110.3 . .
C5 C6 H6B 110.3 9_656 .
C5 C6 H6B 110.3 . .
H6A C6 H6B 108.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C4 1.454(9) .
N1 C3 1.272(10) .
C1 H1 0.9300 .
C1 C2 1.392(9) 40_655
C1 C2 1.382(9) .
C4 C4 1.510(14) 9_656
C4 H4 0.9800 .
C4 C5 1.497(10) .
C2 C1 1.391(9) 87_546
C2 C3 1.464(11) .
C3 H3 0.9300 .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C5 C6 1.494(11) .
C6 C5 1.494(11) 9_656
C6 H6A 0.9700 .
C6 H6B 0.9700 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C4 C5 C6 -152.9(7) . .
C1 C2 C3 N1 -171.4(8) . .
C1 C2 C3 N1 9.3(12) 87_546 .
C4 N1 C3 C2 -177.8(7) . .
C4 C4 C5 C6 -31.0(9) 9_656 .
C4 C5 C6 C5 12.0(4) . 9_656
C2 C1 C2 C1 -0.2(15) 40_655 87_546
C2 C1 C2 C3 -179.5(6) 40_655 .
C3 N1 C4 C4 120.1(9) . 9_656
C3 N1 C4 C5 -122.8(8) . .
