# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011
data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Bein, Thomas'

_publ_contact_author_name        'Bein, Thomas'
_publ_contact_author_email       bein@lmu.de

_publ_section_title              
;
A Covalent Organic Framework with 4 nm Open Pores
;

# Attachment 'BTP-COF.cif'

data_ec\BTP-COF\c3_5
_database_code_depnum_ccdc_archive 'CCDC 796269'
#TrackingRef 'BTP-COF.cif'

_audit_creation_method           'Created with Diamond (www.crystalimpact.com)'
_audit_creation_date             10-09-16
_audit_update_record             
;
10-09-16

2010-09-16 # Formatted by publCIF
;
###################
# 2. EXPERIMENTAL #
###################

_refine_special_details          
;
Full Rietveld was not possible, too few reflections were available.
The initial structural parameters were obtained from an energy
minimized model genereated with Materials Studio 4.3.
Reflex positions and intensities obtained
from this model match the experimental pattern.
The experimental pattern was recorded
on Bruker D8 Discover equipped with a position-sensitive detector (Vantec).
;

_diffrn_measurement_device_type  'Bruker D8 Discover'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~2'
_diffrn_radiation_wavelength     1.54060
_diffrn_radiation_polarisn_ratio ?
_diffrn_radiation_monochromator  none
_geom_special_details            parallel
_cell_measurement_temperature    298(2)
_exptl_special_details           ?
_chemical_name_systematic        
poly(1,3,5-benzenetris(4-phenyltriboronate)-triphenylene
_chemical_name_common            BTP-COF

#########################################################
# 3. PREPARATION, CHEMICAL, STRUCTURAL AND CRYSTAL DATA #
#########################################################

_chemical_formula_sum            'C96 H60 B6 O12'
_chemical_formula_weight         1470.39

_cell_length_a                   43.6500
_cell_length_b                   43.6500
_cell_length_c                   3.5200
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                120.000
_cell_volume                     5808.20
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P 6/m m m'
_symmetry_int_tables_number      191
_chemical_absolute_configuration ?
_symmetry_space_group_name_Hall  -P_6_2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x-y, x, z'
3 '-y, x-y, z'
4 '-x, -y, z'
5 '-x+y, -x, z'
6 'y, -x+y, z'
7 'x-y, -y, -z'
8 '-x, -x+y, -z'
9 'y, x, -z'
10 '-y, -x, -z'
11 '-x+y, y, -z'
12 'x, x-y, -z'
13 '-x, -y, -z'
14 '-x+y, -x, -z'
15 'y, -x+y, -z'
16 'x, y, -z'
17 'x-y, x, -z'
18 '-y, x-y, -z'
19 '-x+y, y, z'
20 'x, x-y, z'
21 '-y, -x, z'
22 'y, x, z'
23 'x-y, -y, z'
24 '-x, -x+y, z'

loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_radius_bond
C ? 1.200
O ? 1.200
H ? 1.200
B ? 1.200

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
C1 C 0.5645 0.5645 0.5000 1.000 6 k ? d Uiso 0.00000
C2 C 0.5313 0.5313 0.5000 1.000 6 k ? d Uiso 0.00000
O3 O 0.4100 0.5354 0.5000 1.000 12 q ? d Uiso 0.00000
C4 C 0.4378 0.5307 0.5000 1.000 12 q ? d Uiso 0.00000
C5 C 0.4686 0.4998 0.5000 1.000 12 q ? d Uiso 0.00000
C6 C 0.4373 0.4999 0.5000 1.000 12 q ? d Uiso 0.00000
C7 C 0.3539 0.5929 0.5000 1.000 12 q ? d Uiso 0.00000
C8 C 0.3718 0.5752 0.5000 1.000 12 q ? d Uiso 0.00000
H9 H 0.4109 0.4740 0.5000 1.000 12 q ? d Uiso 0.00000
H10 H 0.3238 0.5770 0.5000 1.000 12 q ? d Uiso 0.00000
H11 H 0.3568 0.5450 0.5000 1.000 12 q ? d Uiso 0.00000
B12 B 0.4272 0.5728 0.5000 1.000 6 m ? d Uiso 0.00000
C13 C 0.4073 0.5927 0.5000 1.000 6 m ? d Uiso 0.00000
C14 C 0.3516 0.6485 0.5000 1.000 6 m ? d Uiso 0.00000
C15 C 0.3710 0.6290 0.5000 1.000 6 m ? d Uiso 0.00000
C16 C 0.3156 0.6313 0.5000 1.000 6 m ? d Uiso 0.00000
H17 H 0.3006 0.6011 0.5000 1.000 6 m ? d Uiso 0.00000

#######################
# 4. BONDS AND ANGLES #
#######################

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . . 1.4480 no
C2 C5 . 10_666 1.3610 no
C2 C5 . 4_665 1.3610 no
O3 B12 . . 1.4150 no
O3 C4 . . 1.3310 no
C4 C6 . . 1.3320 no
C4 C4 . 10_666 1.3760 no
C5 C6 . . 1.3680 no
C5 C2 . 4_665 1.3610 no
C5 C5 . 10_666 1.3810 no
C6 H9 . . 1.1400 no
C7 C15 . . 1.3680 no
C7 C8 . . 1.3450 no
C7 H10 . . 1.1400 no
C8 C13 . . 1.3430 no
C8 H11 . . 1.1400 no
B12 O3 . 10_666 1.4150 no
B12 C13 . . 1.5040 no
C13 C8 . 10_666 1.3430 no
C14 C16 . . 1.3580 no
C14 C16 . 3_665 1.3580 no
C14 C15 . . 1.4690 no
C15 C7 . 10_666 1.3680 no
C16 C14 . 5_565 1.3580 no
C16 H17 . . 1.1400 no