#------------------------------------------------------------------------------
#$Date: 2019-11-23 10:24:46 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/82/4348291.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_4348291
loop_
_publ_author_name
'Ding, Xue-Hua'
'Wang, Shi'
'Li, Yong-Hua'
'Huang, Wei'
_publ_section_title
;
 Inorganic anion-assisted supramolecular assemblies of bent dipyridines:
 effects of anionic geometries on hydrogen-bonding networks
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              263
_journal_paper_doi               10.1039/C4QI00125G
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         'C12 H10 N4 O, 2(B F4), H2 O'
_chemical_formula_sum            'C12 H12 B2 F8 N4 O2'
_chemical_formula_weight         417.88
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-05-19 deposited with the CCDC.
2015-01-14 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 95.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.4030(11)
_cell_length_b                   19.358(4)
_cell_length_c                   16.265(3)
_cell_measurement_reflns_used    17285
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     1692.0(6)
_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_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1298
_diffrn_reflns_av_sigmaI/netI    0.1197
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17285
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3859
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.2162
_refine_ls_R_factor_gt           0.0915
_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)+(0.1020P)²+1.2582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2035
_refine_ls_wR_factor_ref         0.2614
_reflns_number_gt                1650
_reflns_number_total             3859
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4qi00125g2.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4348291
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1 C 0.4739(9) 0.2037(2) 0.9921(3) 0.0477(12) Uani 1 1 d . . .
H1 H 0.3568 0.2252 0.9547 0.057 Uiso 1 1 calc R . .
C2 C 0.4459(9) 0.1355(3) 1.0139(3) 0.0542(13) Uani 1 1 d . . .
H2 H 0.3099 0.1102 0.9907 0.065 Uiso 1 1 calc R . .
N1 N 0.6158(8) 0.1061(2) 1.0687(2) 0.0549(11) Uani 1 1 d . . .
H3 H 0.5954 0.0635 1.0813 0.066 Uiso 1 1 calc R . .
C3 C 0.8152(10) 0.1392(2) 1.1047(3) 0.0537(13) Uani 1 1 d . . .
H4 H 0.9270 0.1166 1.1429 0.064 Uiso 1 1 calc R . .
C4 C 0.8527(9) 0.2067(2) 1.0845(3) 0.0494(12) Uani 1 1 d . . .
H5 H 0.9911 0.2306 1.1086 0.059 Uiso 1 1 calc R . .
C5 C 0.6809(8) 0.2393(2) 1.0275(3) 0.0401(11) Uani 1 1 d . . .
C6 C 0.7274(8) 0.3109(2) 1.0046(3) 0.0402(11) Uani 1 1 d . . .
N2 N 0.9223(7) 0.34744(19) 1.0261(2) 0.0522(11) Uani 1 1 d . . .
N3 N 0.8804(8) 0.41143(19) 0.9867(2) 0.0544(11) Uani 1 1 d . . .
O1 O 0.5539(5) 0.34495(14) 0.95398(17) 0.0417(8) Uani 1 1 d . . .
C7 C 0.6632(8) 0.4074(2) 0.9458(3) 0.0409(11) Uani 1 1 d . . .
C8 C 0.5350(8) 0.4604(2) 0.8950(3) 0.0421(11) Uani 1 1 d . . .
C9 C 0.3148(9) 0.4457(3) 0.8449(3) 0.0517(13) Uani 1 1 d . . .
H6 H 0.2474 0.4015 0.8432 0.062 Uiso 1 1 calc R . .
C10 C 0.2003(9) 0.4982(3) 0.7984(3) 0.0568(14) Uani 1 1 d . . .
H7 H 0.0545 0.4895 0.7643 0.068 Uiso 1 1 calc R . .
N4 N 0.2981(8) 0.5616(2) 0.8019(2) 0.0548(11) Uani 1 1 d . . .
H8 H 0.2229 0.5938 0.7727 0.066 Uiso 1 1 calc R . .
C11 C 0.5078(10) 0.5768(3) 0.8489(3) 0.0530(13) Uani 1 1 d . . .
H9 H 0.5712 0.6215 0.8491 0.064 Uiso 1 1 calc R . .
C12 C 0.6293(9) 0.5271(2) 0.8965(3) 0.0489(12) Uani 1 1 d . . .
H10 H 0.7747 0.5378 0.9298 0.059 Uiso 1 1 calc R . .
B1 B 0.8651(11) 0.0440(3) 0.8763(4) 0.0492(14) Uani 1 1 d . . .
F1 F 1.0945(7) 0.01445(18) 0.8760(3) 0.1039(13) Uani 1 1 d . A .
F2 F 0.7049(7) 0.00681(19) 0.9183(3) 0.1111(14) Uani 1 1 d . A .
F3 F 0.9037(7) 0.10552(19) 0.9155(3) 0.1066(14) Uani 1 1 d . A .
F4 F 0.771(3) 0.0689(6) 0.8009(9) 0.089(4) Uani 0.50 1 d P A 1
O2 O 0.6168(9) 0.8304(2) 0.2183(3) 0.1127(17) Uani 1 1 d . B 2
H11 H 0.4688 0.8458 0.1857 0.169 Uiso 1 1 d R B 2
H12 H 0.5920 0.7844 0.2378 0.169 Uiso 1 1 d R B 2
B2 B 0.1165(15) 0.7056(4) 0.2330(5) 0.074(2) Uani 1 1 d . . .
F5 F 0.368(3) 0.6935(13) 0.2300(11) 0.108(8) Uani 0.246(12) 1 d P C 1
F6 F 0.1303(8) 0.7541(2) 0.2932(2) 0.1189(15) Uani 1 1 d . C .
F7 F -0.151(3) 0.7021(10) 0.2293(13) 0.080(7) Uani 0.246(12) 1 d P C 1
F8 F 0.1309(12) 0.6425(2) 0.2650(3) 0.162(2) Uani 1 1 d . C 2
F7' F -0.069(2) 0.7104(4) 0.1744(6) 0.177(5) Uani 0.754(12) 1 d PD C 2
F5' F 0.277(2) 0.7205(6) 0.1812(7) 0.234(8) Uani 0.754(12) 1 d PD C 2
F4' F 0.777(3) 0.0362(12) 0.8010(8) 0.194(10) Uani 0.50 1 d P A 2
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C2 C1 C5 118.3(4)
C2 C1 H1 120.8
C5 C1 H1 120.8
N1 C2 C1 119.5(4)
N1 C2 H2 120.2
C1 C2 H2 120.2
C3 N1 C2 123.6(4)
C3 N1 H3 118.2
C2 N1 H3 118.2
N1 C3 C4 119.1(5)
N1 C3 H4 120.5
C4 C3 H4 120.5
C3 C4 C5 119.2(4)
C3 C4 H5 120.4
C5 C4 H5 120.4
C1 C5 C4 120.2(4)
C1 C5 C6 121.2(4)
C4 C5 C6 118.6(4)
N2 C6 O1 113.1(4)
N2 C6 C5 127.5(4)
O1 C6 C5 119.4(4)
C6 N2 N3 105.8(3)
C7 N3 N2 106.1(4)
C6 O1 C7 102.3(3)
N3 C7 O1 112.7(4)
N3 C7 C8 127.4(4)
O1 C7 C8 120.0(4)
C12 C8 C9 119.1(4)
C12 C8 C7 119.8(4)
C9 C8 C7 121.1(4)
C10 C9 C8 118.5(5)
C10 C9 H6 120.7
C8 C9 H6 120.7
N4 C10 C9 120.1(5)
N4 C10 H7 119.9
C9 C10 H7 119.9
C11 N4 C10 122.5(4)
C11 N4 H8 118.7
C10 N4 H8 118.7
N4 C11 C12 120.1(5)
N4 C11 H9 119.9
C12 C11 H9 119.9
C11 C12 C8 119.6(5)
C11 C12 H10 120.2
C8 C12 H10 120.2
F4' B1 F3 125.3(11)
F4' B1 F2 103.1(9)
F3 B1 F2 107.7(5)
F4' B1 F4 27.5(13)
F3 B1 F4 97.8(7)
F2 B1 F4 116.1(8)
F4' B1 F1 101.2(10)
F3 B1 F1 105.9(5)
F2 B1 F1 113.8(5)
F4 B1 F1 113.5(8)
H11 O2 H12 109.5
F5' B2 F7' 91.4(8)
F5' B2 F8 116.2(10)
F7' B2 F8 111.1(6)
F5' B2 F6 108.9(7)
F7' B2 F6 117.1(8)
F8 B2 F6 111.1(7)
F5' B2 F5 45.0(8)
F7' B2 F5 131.7(12)
F8 B2 F5 80.9(10)
F6 B2 F5 99.3(11)
F5' B2 F7 135.6(11)
F7' B2 F7 44.4(7)
F8 B2 F7 89.5(9)
F6 B2 F7 92.4(9)
F5 B2 F7 166.9(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.378(6)
C1 C5 1.387(6)
C1 H1 0.9300
C2 N1 1.338(6)
C2 H2 0.9300
N1 C3 1.335(6)
N1 H3 0.8600
C3 C4 1.368(6)
C3 H4 0.9300
C4 C5 1.394(6)
C4 H5 0.9300
C5 C6 1.462(6)
C6 N2 1.288(5)
C6 O1 1.353(5)
N2 N3 1.403(5)
N3 C7 1.290(5)
O1 C7 1.358(5)
C7 C8 1.448(6)
C8 C12 1.387(6)
C8 C9 1.400(6)
C9 C10 1.375(7)
C9 H6 0.9300
C10 N4 1.334(6)
C10 H7 0.9300
N4 C11 1.332(6)
N4 H8 0.8600
C11 C12 1.361(6)
C11 H9 0.9300
C12 H10 0.9300
B1 F4' 1.276(13)
B1 F3 1.357(6)
B1 F2 1.362(6)
B1 F4 1.365(13)
B1 F1 1.365(6)
O2 H11 0.9600
O2 H12 0.9600
B2 F5' 1.302(10)
B2 F7' 1.315(10)
B2 F8 1.326(8)
B2 F6 1.353(8)
B2 F5 1.384(17)
B2 F7 1.440(17)
