#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201900.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_7201900
loop_
_publ_author_name
'Wan, Chong-Qing'
'Chen, Xu-Dong'
'Mak, Thomas C. W.'
_publ_section_title
;
 Supramolecular frameworks assembled via intermolecular lone
 pair-aromatic interaction between carbonyl and pyridyl groups
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              475
_journal_paper_doi               10.1039/b718823d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C34 H22 B2 Cu F8 N6 O4'
_chemical_formula_weight         815.74
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.380(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.2844(11)
_cell_length_b                   17.7865(18)
_cell_length_c                   9.3905(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1712.7(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0914
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11867
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.776600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1176
_refine_ls_R_factor_gt           0.0560
_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)+(0.0676P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1498
_reflns_number_gt                2469
_reflns_number_total             4263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718823d.txt
_cod_data_source_block           Complex1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/c
_cod_database_code               7201900
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
Cu1 Cu 0.5000 0.0000 0.5000 0.02588(18) Uani 1 2 d S . .
C1 C 0.6933(4) 0.0315(2) 0.2874(4) 0.0362(9) Uani 1 1 d . . .
H1A H 0.6256 0.0167 0.2221 0.043 Uiso 1 1 calc R . .
C2 C 0.8076(4) 0.0558(2) 0.2373(4) 0.0459(10) Uani 1 1 d . . .
H2A H 0.8178 0.0557 0.1398 0.055 Uiso 1 1 calc R . .
C3 C 0.9082(4) 0.0806(2) 0.3327(4) 0.0404(9) Uani 1 1 d . . .
H3A H 0.9859 0.0979 0.3001 0.049 Uiso 1 1 calc R . .
C4 C 0.8906(3) 0.07912(18) 0.4761(4) 0.0299(8) Uani 1 1 d . . .
C5 C 0.7750(3) 0.05041(18) 0.5195(4) 0.0283(7) Uani 1 1 d . . .
H5A H 0.7657 0.0462 0.6169 0.034 Uiso 1 1 calc R . .
N1 N 0.6757(3) 0.02838(15) 0.4282(3) 0.0267(6) Uani 1 1 d . . .
C6 C 0.9951(3) 0.10760(19) 0.5814(4) 0.0333(8) Uani 1 1 d . . .
O1 O 1.1090(3) 0.10721(17) 0.5553(3) 0.0545(8) Uani 1 1 d . . .
C7 C 0.9569(3) 0.13934(19) 0.7213(4) 0.0314(8) Uani 1 1 d . . .
C8 C 1.0453(4) 0.1435(2) 0.8396(5) 0.0471(11) Uani 1 1 d . . .
H8A H 1.1290 0.1240 0.8363 0.057 Uiso 1 1 calc R . .
C9 C 1.0078(4) 0.1768(3) 0.9624(5) 0.0564(13) Uani 1 1 d . . .
H9A H 1.0651 0.1794 1.0438 0.068 Uiso 1 1 calc R . .
C10 C 0.8841(4) 0.2063(2) 0.9627(4) 0.0465(10) Uani 1 1 d . . .
H10A H 0.8566 0.2300 1.0433 0.056 Uiso 1 1 calc R . .
C11 C 0.8014(3) 0.19969(18) 0.8393(4) 0.0299(8) Uani 1 1 d . . .
N2 N 0.8365(3) 0.16672(15) 0.7212(3) 0.0274(6) Uani 1 1 d . . .
C12 C 0.6684(4) 0.2364(2) 0.8308(4) 0.0343(8) Uani 1 1 d . . .
O2 O 0.6504(3) 0.29102(16) 0.9022(3) 0.0566(8) Uani 1 1 d . . .
C13 C 0.5623(3) 0.13144(18) 0.6844(4) 0.0288(8) Uani 1 1 d . . .
H13A H 0.6224 0.0986 0.7299 0.035 Uiso 1 1 calc R . .
C14 C 0.5645(3) 0.20642(19) 0.7265(4) 0.0318(8) Uani 1 1 d . . .
C15 C 0.4696(4) 0.2539(2) 0.6652(5) 0.0441(10) Uani 1 1 d . . .
H15A H 0.4667 0.3042 0.6923 0.053 Uiso 1 1 calc R . .
C16 C 0.3792(4) 0.2254(2) 0.5633(5) 0.0453(10) Uani 1 1 d . . .
H16A H 0.3129 0.2559 0.5228 0.054 Uiso 1 1 calc R . .
C17 C 0.3880(3) 0.1511(2) 0.5216(4) 0.0363(9) Uani 1 1 d . . .
H17A H 0.3293 0.1330 0.4494 0.044 Uiso 1 1 calc R . .
N3 N 0.4784(3) 0.10426(15) 0.5820(3) 0.0270(6) Uani 1 1 d . . .
B B 0.7046(5) -0.0537(3) 0.8528(5) 0.0501(13) Uani 1 1 d . . .
F1 F 0.6083(2) -0.04141(12) 0.7423(2) 0.0499(6) Uani 1 1 d . . .
F2 F 0.7753(4) 0.00851(18) 0.8752(3) 0.1121(15) Uani 1 1 d . . .
F3 F 0.7800(3) -0.1125(2) 0.8045(4) 0.1100(13) Uani 1 1 d . . .
F4 F 0.6568(4) -0.0802(2) 0.9711(3) 0.1045(12) Uani 1 1 d . . .
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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N3 Cu1 N3 180.0 3_656 . ?
N3 Cu1 N1 88.59(11) 3_656 . ?
N3 Cu1 N1 91.41(11) . . ?
N3 Cu1 N1 91.41(11) 3_656 3_656 ?
N3 Cu1 N1 88.59(11) . 3_656 ?
N1 Cu1 N1 180.00(15) . 3_656 ?
N1 C1 C2 122.2(3) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C1 C2 C3 119.8(4) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C6 120.1(3) . . ?
C5 C4 C6 121.5(3) . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Cu1 120.8(2) . . ?
C1 N1 Cu1 121.5(2) . . ?
O1 C6 C4 121.4(4) . . ?
O1 C6 C7 119.8(3) . . ?
C4 C6 C7 118.8(3) . . ?
N2 C7 C8 122.5(4) . . ?
N2 C7 C6 116.1(3) . . ?
C8 C7 C6 121.3(3) . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8A 120.5 . . ?
C7 C8 H8A 120.5 . . ?
C10 C9 C8 118.9(3) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C9 C10 C11 118.2(4) . . ?
C9 C10 H10A 120.9 . . ?
C11 C10 H10A 120.9 . . ?
N2 C11 C10 123.1(3) . . ?
N2 C11 C12 116.6(3) . . ?
C10 C11 C12 120.1(3) . . ?
C11 N2 C7 118.2(3) . . ?
O2 C12 C14 121.5(3) . . ?
O2 C12 C11 119.7(3) . . ?
C14 C12 C11 118.7(3) . . ?
N3 C13 C14 123.3(3) . . ?
N3 C13 H13A 118.4 . . ?
C14 C13 H13A 118.4 . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C12 120.1(3) . . ?
C13 C14 C12 121.7(3) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15A 120.6 . . ?
C14 C15 H15A 120.6 . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16A 120.2 . . ?
C17 C16 H16A 120.2 . . ?
N3 C17 C16 122.1(3) . . ?
N3 C17 H17A 118.9 . . ?
C16 C17 H17A 118.9 . . ?
C13 N3 C17 118.0(3) . . ?
C13 N3 Cu1 121.5(2) . . ?
C17 N3 Cu1 120.0(2) . . ?
F2 B F4 113.1(4) . . ?
F2 B F1 109.6(4) . . ?
F4 B F1 112.9(4) . . ?
F2 B F3 111.3(5) . . ?
F4 B F3 104.8(4) . . ?
F1 B F3 104.9(4) . . ?
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
Cu1 N3 2.027(3) 3_656 ?
Cu1 N3 2.027(3) . ?
Cu1 N1 2.040(3) . ?
Cu1 N1 2.040(3) 3_656 ?
C1 N1 1.350(4) . ?
C1 C2 1.368(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.387(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.373(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.384(5) . ?
C4 C6 1.492(4) . ?
C5 N1 1.341(4) . ?
C5 H5A 0.9300 . ?
C6 O1 1.215(4) . ?
C6 C7 1.509(5) . ?
C7 N2 1.331(4) . ?
C7 C8 1.383(5) . ?
C8 C9 1.378(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.376(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.389(5) . ?
C10 H10A 0.9300 . ?
C11 N2 1.328(4) . ?
C11 C12 1.513(5) . ?
C12 O2 1.202(4) . ?
C12 C14 1.491(5) . ?
C13 N3 1.333(4) . ?
C13 C14 1.391(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.383(5) . ?
C15 C16 1.379(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.383(5) . ?
C16 H16A 0.9300 . ?
C17 N3 1.342(4) . ?
C17 H17A 0.9300 . ?
B F2 1.333(5) . ?
B F4 1.335(6) . ?
B F1 1.396(5) . ?
B F3 1.397(6) . ?
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
N1 C1 C2 C3 -2.2(6) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C3 C4 C5 2.3(5) . . . . ?
C2 C3 C4 C6 -178.1(3) . . . . ?
C3 C4 C5 N1 -4.4(5) . . . . ?
C6 C4 C5 N1 175.9(3) . . . . ?
C4 C5 N1 C1 3.1(5) . . . . ?
C4 C5 N1 Cu1 -171.7(2) . . . . ?
C2 C1 N1 C5 0.3(5) . . . . ?
C2 C1 N1 Cu1 175.1(3) . . . . ?
N3 Cu1 N1 C5 -119.5(2) 3_656 . . . ?
N3 Cu1 N1 C5 60.5(2) . . . . ?
N1 Cu1 N1 C5 -148(100) 3_656 . . . ?
N3 Cu1 N1 C1 65.9(3) 3_656 . . . ?
N3 Cu1 N1 C1 -114.1(3) . . . . ?
N1 Cu1 N1 C1 37(100) 3_656 . . . ?
C3 C4 C6 O1 -26.6(5) . . . . ?
C5 C4 C6 O1 153.0(4) . . . . ?
C3 C4 C6 C7 151.7(3) . . . . ?
C5 C4 C6 C7 -28.6(5) . . . . ?
O1 C6 C7 N2 153.1(3) . . . . ?
C4 C6 C7 N2 -25.3(5) . . . . ?
O1 C6 C7 C8 -23.2(6) . . . . ?
C4 C6 C7 C8 158.4(3) . . . . ?
N2 C7 C8 C9 0.3(6) . . . . ?
C6 C7 C8 C9 176.3(4) . . . . ?
C7 C8 C9 C10 -1.2(7) . . . . ?
C8 C9 C10 C11 1.3(6) . . . . ?
C9 C10 C11 N2 -0.4(6) . . . . ?
C9 C10 C11 C12 -175.3(4) . . . . ?
C10 C11 N2 C7 -0.5(5) . . . . ?
C12 C11 N2 C7 174.5(3) . . . . ?
C8 C7 N2 C11 0.6(5) . . . . ?
C6 C7 N2 C11 -175.6(3) . . . . ?
N2 C11 C12 O2 -148.6(4) . . . . ?
C10 C11 C12 O2 26.6(5) . . . . ?
N2 C11 C12 C14 27.6(5) . . . . ?
C10 C11 C12 C14 -157.2(3) . . . . ?
N3 C13 C14 C15 4.2(6) . . . . ?
N3 C13 C14 C12 -173.6(3) . . . . ?
O2 C12 C14 C15 26.9(6) . . . . ?
C11 C12 C14 C15 -149.2(4) . . . . ?
O2 C12 C14 C13 -155.3(4) . . . . ?
C11 C12 C14 C13 28.6(5) . . . . ?
C13 C14 C15 C16 -1.5(6) . . . . ?
C12 C14 C15 C16 176.4(4) . . . . ?
C14 C15 C16 C17 -2.0(7) . . . . ?
C15 C16 C17 N3 3.2(6) . . . . ?
C14 C13 N3 C17 -3.2(5) . . . . ?
C14 C13 N3 Cu1 168.7(3) . . . . ?
C16 C17 N3 C13 -0.6(6) . . . . ?
C16 C17 N3 Cu1 -172.5(3) . . . . ?
N3 Cu1 N3 C13 -150(100) 3_656 . . . ?
N1 Cu1 N3 C13 -61.6(3) . . . . ?
N1 Cu1 N3 C13 118.4(3) 3_656 . . . ?
N3 Cu1 N3 C17 22(100) 3_656 . . . ?
N1 Cu1 N3 C17 110.1(3) . . . . ?
N1 Cu1 N3 C17 -69.9(3) 3_656 . . . ?
