#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:26:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180339 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/08/7200852.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_7200852
loop_
_publ_author_name
'Men, Yong-Biao'
'Sun, Junliang'
'Huang, Zhi-Tang'
'Zheng, Qi-Yu'
_publ_section_title
;
 Organic hydrogen-bonded interpenetrating diamondoid frameworks from
 modular self-assembly of methanetetrabenzoic acid with linkers
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              978
_journal_paper_doi               10.1039/b822936h
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C29 H20 O8, 2 C10 H8 N2'
_chemical_formula_sum            'C49 H36 N4 O8'
_chemical_formula_weight         808.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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            8
_cell_length_a                   12.7276(18)
_cell_length_b                   12.7276(18)
_cell_length_c                   56.994(11)
_cell_measurement_reflns_used    1523
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.17
_cell_volume                     9233(3)
_computing_cell_refinement       'Rapid Auto(Rigaku 2001)'
_computing_data_collection       'Rapid Auto(Rigaku 2001)'
_computing_data_reduction        'Rapid Auto(Rigaku 2001)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku raxis Rapid IP Area Detector'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0199
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            3944
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.9849
_exptl_absorpt_correction_T_min  0.9610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi 8 March, 1995'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             3376
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0428
_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)+(0.0480P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                1290
_reflns_number_total             2046
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822936h.txt
_cod_data_source_block           myb2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               7200852
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+1/4, x+3/4, z+1/4'
'y+1/4, -x+1/4, z+3/4'
'-x+1/2, y, -z'
'x, -y, -z+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+3/4, x+5/4, z+3/4'
'y+3/4, -x+3/4, z+5/4'
'-x+1, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1'
'y+3/4, x+5/4, -z+5/4'
'-y+3/4, -x+3/4, -z+3/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-1/4, -x-3/4, -z-1/4'
'-y-1/4, x-1/4, -z-3/4'
'x-1/2, -y, z'
'-x, y, z-1/2'
'-y-1/4, -x-3/4, z-3/4'
'y-1/4, x-1/4, z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y+1/4, -x-1/4, -z+1/4'
'-y+1/4, x+1/4, -z-1/4'
'x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'-y+1/4, -x-1/4, z-1/4'
'y+1/4, x+1/4, z+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
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.13954(11) 0.47989(10) 0.06256(2) 0.0504(4) Uani 1 1 d . . .
H2A H 0.0920 0.4925 0.0527 0.076 Uiso 1 1 calc R . .
O1 O 0.13938(12) 0.32252(11) 0.04519(2) 0.0529(4) Uani 1 1 d . . .
C2 C 0.41269(14) 0.28995(13) 0.10838(3) 0.0274(4) Uani 1 1 d . . .
C1 C 0.5000 0.2500 0.1250 0.0267(8) Uani 1 4 d S . .
C5 C 0.25873(15) 0.35345(14) 0.07635(3) 0.0322(5) Uani 1 1 d . . .
C7 C 0.37365(14) 0.22085(13) 0.09142(3) 0.0310(5) Uani 1 1 d . . .
H7A H 0.4007 0.1514 0.0906 0.037 Uiso 1 1 calc R . .
C4 C 0.29828(15) 0.42331(15) 0.09266(3) 0.0363(5) Uani 1 1 d . . .
H4A H 0.2729 0.4935 0.0930 0.044 Uiso 1 1 calc R . .
C6 C 0.29728(14) 0.25125(16) 0.07591(3) 0.0318(4) Uani 1 1 d . . .
H6A H 0.2706 0.2024 0.0648 0.038 Uiso 1 1 calc R . .
C8 C 0.17370(15) 0.38286(16) 0.05968(4) 0.0389(5) Uani 1 1 d . . .
C3 C 0.37471(15) 0.39208(14) 0.10856(3) 0.0326(5) Uani 1 1 d . . .
H3A H 0.4013 0.4411 0.1197 0.039 Uiso 1 1 calc R . .
N1 N 0.02598(13) -0.00851(15) 0.03638(3) 0.0481(5) Uani 1 1 d . . .
C12 C 0.17556(16) 0.07841(17) 0.02045(3) 0.0421(5) Uani 1 1 d . . .
H12A H 0.2172 0.1402 0.0196 0.050 Uiso 1 1 calc R . .
C13 C 0.08760(17) 0.07596(17) 0.03435(4) 0.0482(6) Uani 1 1 d . . .
H13A H 0.0696 0.1373 0.0430 0.058 Uiso 1 1 calc R . .
C11 C 0.20303(14) -0.01000(16) 0.00770(3) 0.0373(5) Uani 1 1 d . . .
C10 C 0.13925(17) -0.09819(17) 0.00983(4) 0.0503(6) Uani 1 1 d . . .
H10A H 0.1551 -0.1608 0.0015 0.060 Uiso 1 1 calc R . .
C9 C 0.05271(18) -0.09294(17) 0.02424(4) 0.0526(6) Uani 1 1 d . . .
H9A H 0.0096 -0.1536 0.0256 0.063 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
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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C8 O2 H2A 109.5 . . ?
C3 C2 C7 118.07(16) . . ?
C3 C2 C1 123.67(14) . . ?
C7 C2 C1 118.17(13) . . ?
C2 C1 C2 112.04(7) 27_565 . ?
C2 C1 C2 104.44(13) 27_565 20_656 ?
C2 C1 C2 112.04(7) . 20_656 ?
C2 C1 C2 112.04(7) 27_565 10_554 ?
C2 C1 C2 104.44(13) . 10_554 ?
C2 C1 C2 112.04(7) 20_656 10_554 ?
C4 C5 C6 119.07(17) . . ?
C4 C5 C8 122.20(17) . . ?
C6 C5 C8 118.70(16) . . ?
C6 C7 C2 121.38(16) . . ?
C6 C7 H7A 119.3 . . ?
C2 C7 H7A 119.3 . . ?
C5 C4 C3 120.69(17) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C7 C6 C5 120.20(17) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
O1 C8 O2 124.08(18) . . ?
O1 C8 C5 122.62(18) . . ?
O2 C8 C5 113.30(17) . . ?
C2 C3 C4 120.55(17) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C9 N1 C13 117.23(18) . . ?
C13 C12 C11 119.4(2) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
N1 C13 C12 123.2(2) . . ?
N1 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C12 C11 C10 117.59(17) . . ?
C12 C11 C11 120.94(13) . 5 ?
C10 C11 C11 121.47(13) . 5 ?
C9 C10 C11 118.7(2) . . ?
C9 C10 H10A 120.7 . . ?
C11 C10 H10A 120.7 . . ?
N1 C9 C10 123.9(2) . . ?
N1 C9 H9A 118.0 . . ?
C10 C9 H9A 118.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C8 1.320(2) . ?
O2 H2A 0.8400 . ?
O1 C8 1.209(2) . ?
C2 C3 1.387(2) . ?
C2 C7 1.398(2) . ?
C2 C1 1.5461(18) . ?
C1 C2 1.5461(18) 27_565 ?
C1 C2 1.5461(18) 20_656 ?
C1 C2 1.5461(18) 10_554 ?
C5 C4 1.381(2) . ?
C5 C6 1.390(3) . ?
C5 C8 1.488(3) . ?
C7 C6 1.370(2) . ?
C7 H7A 0.9500 . ?
C4 C3 1.387(2) . ?
C4 H4A 0.9500 . ?
C6 H6A 0.9500 . ?
C3 H3A 0.9500 . ?
N1 C9 1.323(3) . ?
N1 C13 1.336(3) . ?
C12 C13 1.372(3) . ?
C12 C11 1.384(3) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C11 C10 1.391(3) . ?
C11 C11 1.484(3) 5 ?
C10 C9 1.376(3) . ?
C10 H10A 0.9500 . ?
C9 H9A 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A N1 0.84 1.78 2.607(2) 168.3 10_454
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 C2 C1 C2 -0.32(17) . . . 27_565 ?
C7 C2 C1 C2 176.23(15) . . . 27_565 ?
C3 C2 C1 C2 116.7(2) . . . 20_656 ?
C7 C2 C1 C2 -66.75(10) . . . 20_656 ?
C3 C2 C1 C2 -121.82(19) . . . 10_554 ?
C7 C2 C1 C2 54.74(12) . . . 10_554 ?
C3 C2 C7 C6 -2.4(3) . . . . ?
C1 C2 C7 C6 -179.16(14) . . . . ?
C6 C5 C4 C3 -0.6(3) . . . . ?
C8 C5 C4 C3 177.47(18) . . . . ?
C2 C7 C6 C5 1.8(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C8 C5 C6 C7 -178.35(17) . . . . ?
C4 C5 C8 O1 179.21(19) . . . . ?
C6 C5 C8 O1 -2.7(3) . . . . ?
C4 C5 C8 O2 -1.5(3) . . . . ?
C6 C5 C8 O2 176.53(17) . . . . ?
C7 C2 C3 C4 1.6(3) . . . . ?
C1 C2 C3 C4 178.13(14) . . . . ?
C5 C4 C3 C2 -0.1(3) . . . . ?
C9 N1 C13 C12 0.1(3) . . . . ?
C11 C12 C13 N1 0.2(3) . . . . ?
C13 C12 C11 C10 -0.4(3) . . . . ?
C13 C12 C11 C11 179.4(2) . . . 5 ?
C12 C11 C10 C9 0.3(3) . . . . ?
C11 C11 C10 C9 -179.4(2) 5 . . . ?
C13 N1 C9 C10 -0.1(3) . . . . ?
C11 C10 C9 N1 -0.1(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.250 0.125 183 44 ' '
2 0.000 0.750 0.375 183 44 ' '
3 0.000 0.250 0.625 183 44 ' '
4 0.000 0.750 0.875 183 44 ' '
5 0.500 0.750 0.125 183 44 ' '
6 0.500 0.250 0.375 183 44 ' '
7 0.500 0.750 0.625 183 44 ' '
8 0.500 0.250 0.875 183 44 ' '
