#------------------------------------------------------------------------------
#$Date: 2016-03-26 12:46:26 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180215 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/01/7110153.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_7110153
loop_
_publ_author_name
'Tia Jacobs'
'Vincent J. Smith'
'Lynne H. Thomas'
'Leonard J. Barbour'
_publ_section_title
;
 Carbon dioxide entrapment in an organic molecular host
;
_journal_name_full               Chem.Commun.
_journal_page_first              85
_journal_paper_doi               10.1039/c3cc46784h
_journal_volume                  50
_journal_year                    2013
_chemical_formula_moiety         'C12 H10 O2, 0.16(C O2)'
_chemical_formula_sum            'C12.17 H10 O2.33'
_chemical_formula_weight         193.53
_chemical_name_common            2_CO2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            18
_cell_length_a                   28.908(6)
_cell_length_b                   28.908(6)
_cell_length_c                   5.8899(12)
_cell_measurement_reflns_used    4008
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.68
_cell_measurement_theta_min      2.44
_cell_volume                     4262.6(15)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'X-Seed (Barbour 2001)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker Duo CCD Area Detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            16014
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9925
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1830
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0393
_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)+(0.0452P)²+6.1732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1100
_reflns_number_gt                1820
_reflns_number_total             2294
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46784h.txt
_cod_data_source_block           C:\frames
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7110153
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 C 0.47927(5) 0.59293(5) 0.6668(2) 0.0189(3) Uani 1 1 d .
C2 C 0.48158(5) 0.64175(5) 0.6892(2) 0.0201(3) Uani 1 1 d .
H2 H 0.4984 0.6637 0.8177 0.024 Uiso 1 1 calc R
C3 C 0.45906(5) 0.65861(5) 0.5226(2) 0.0194(3) Uani 1 1 d .
H3 H 0.4601 0.6919 0.5375 0.023 Uiso 1 1 calc R
O4 O 0.41069(4) 0.63989(4) 0.16603(16) 0.0200(2) Uani 1 1 d .
C4 C 0.43505(5) 0.62643(5) 0.3347(2) 0.0171(3) Uani 1 1 d .
H4 H 0.4171(7) 0.6721(8) 0.182(3) 0.038(5) Uiso 1 1 d .
C5 C 0.43342(5) 0.57765(5) 0.3112(2) 0.0197(3) Uani 1 1 d .
H5 H 0.4174 0.5561 0.1809 0.024 Uiso 1 1 calc R
C6 C 0.45527(5) 0.56066(5) 0.4789(2) 0.0211(3) Uani 1 1 d .
H6 H 0.4538 0.5272 0.4653 0.025 Uiso 1 1 calc R
O7 O 0.49804(4) 0.57522(4) 0.84626(16) 0.0227(2) Uani 1 1 d .
C8 C 0.54465(5) 0.57339(5) 0.8176(2) 0.0181(3) Uani 1 1 d .
C9 C 0.57604(5) 0.59064(5) 0.6233(2) 0.0200(3) Uani 1 1 d .
H9 H 0.5655 0.6034 0.4963 0.024 Uiso 1 1 calc R
C10 C 0.62336(5) 0.58882(6) 0.6180(2) 0.0242(3) Uani 1 1 d .
H10 H 0.6453 0.6008 0.4865 0.029 Uiso 1 1 calc R
C11 C 0.63882(5) 0.56978(6) 0.8020(3) 0.0249(3) Uani 1 1 d .
H11 H 0.6711 0.5687 0.7967 0.030 Uiso 1 1 calc R
C12 C 0.60662(6) 0.55226(6) 0.9942(3) 0.0241(3) Uani 1 1 d .
H12 H 0.6168 0.5388 1.1201 0.029 Uiso 1 1 calc R
C13 C 0.55969(5) 0.55430(5) 1.0034(2) 0.0207(3) Uani 1 1 d .
H13 H 0.5380 0.5427 1.1358 0.025 Uiso 1 1 calc R
C14 C 0.3333 0.6667 0.6667 0.0302(8) Uani 1 6 d S
O15 O 0.3333 0.6667 0.4717(4) 0.0446(5) Uani 1 3 d S
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'
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
C2 C1 C6 120.88(12) .
C2 C1 O7 118.14(12) .
C6 C1 O7 120.80(12) .
C1 C2 C3 119.75(12) .
C1 C2 H2 120.1 .
C3 C2 H2 120.1 .
C4 C3 C2 119.46(12) .
C4 C3 H3 120.3 .
C2 C3 H3 120.3 .
C4 O4 H4 111.2(13) .
O4 C4 C3 122.63(12) .
O4 C4 C5 116.72(11) .
C3 C4 C5 120.63(12) .
C6 C5 C4 119.76(12) .
C6 C5 H5 120.1 .
C4 C5 H5 120.1 .
C5 C6 C1 119.51(12) .
C5 C6 H6 120.2 .
C1 C6 H6 120.2 .
C8 O7 C1 119.04(10) .
O7 C8 C9 124.07(12) .
O7 C8 C13 115.02(12) .
C9 C8 C13 120.89(12) .
C8 C9 C10 118.81(13) .
C8 C9 H9 120.6 .
C10 C9 H9 120.6 .
C11 C10 C9 120.93(13) .
C11 C10 H10 119.5 .
C9 C10 H10 119.5 .
C10 C11 C12 119.42(13) .
C10 C11 H11 120.3 .
C12 C11 H11 120.3 .
C13 C12 C11 120.45(13) .
C13 C12 H12 119.8 .
C11 C12 H12 119.8 .
C12 C13 C8 119.51(13) .
C12 C13 H13 120.2 .
C8 C13 H13 120.2 .
O15 C14 O15 179.991(2) 13_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.3857(19) .
C1 C6 1.3890(19) .
C1 O7 1.3968(16) .
C2 C3 1.3934(19) .
C2 H2 0.9500 .
C3 C4 1.3883(18) .
C3 H3 0.9500 .
O4 C4 1.3811(15) .
O4 H4 0.86(2) .
C4 C5 1.3938(18) .
C5 C6 1.3878(19) .
C5 H5 0.9500 .
C6 H6 0.9500 .
O7 C8 1.3848(16) .
C8 C9 1.3890(19) .
C8 C13 1.3898(19) .
C9 C10 1.3954(19) .
C9 H9 0.9500 .
C10 C11 1.386(2) .
C10 H10 0.9500 .
C11 C12 1.391(2) .
C11 H11 0.9500 .
C12 C13 1.3881(19) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 O15 1.149(2) 13_566
C14 O15 1.149(2) .
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
O4 H4 O4 0.86(2) 1.86(2) 2.7076(11) 169.5(18) 15
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
C6 C1 C2 C3 0.7(2)
O7 C1 C2 C3 -174.48(11)
C1 C2 C3 C4 -0.68(19)
C2 C3 C4 O4 178.22(11)
C2 C3 C4 C5 -0.16(19)
O4 C4 C5 C6 -177.49(12)
C3 C4 C5 C6 0.99(19)
C4 C5 C6 C1 -1.0(2)
C2 C1 C6 C5 0.1(2)
O7 C1 C6 C5 175.18(12)
C2 C1 O7 C8 -110.44(13)
C6 C1 O7 C8 74.38(16)
C1 O7 C8 C9 3.25(18)
C1 O7 C8 C13 -178.82(11)
O7 C8 C9 C10 177.40(12)
C13 C8 C9 C10 -0.41(19)
C8 C9 C10 C11 0.5(2)
C9 C10 C11 C12 0.0(2)
C10 C11 C12 C13 -0.7(2)
C11 C12 C13 C8 0.8(2)
O7 C8 C13 C12 -178.26(12)
C9 C8 C13 C12 -0.3(2)
