#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:09:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179096 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305823.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_4305823
loop_
_publ_author_name
'Hu Xu'
'Dennis K. P. Ng'
_publ_section_title
;
Construction of Subphthalocyanine-Porphyrin and
Subphthalocyanine-Phthalocyanine Heterodyads through Axial Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7921
_journal_page_last               7927
_journal_paper_doi               10.1021/ic800756h
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C29 H16 B N7 O'
_chemical_formula_weight         489.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.80(2)
_cell_angle_beta                 78.21(2)
_cell_angle_gamma                65.31(2)
_cell_formula_units_Z            2
_cell_length_a                   10.173(11)
_cell_length_b                   10.843(11)
_cell_length_c                   11.845(12)
_cell_measurement_reflns_used    774
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.03
_cell_measurement_theta_min      2.73
_cell_volume                     1162(2)
_computing_cell_refinement       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_collection       'BRUKER SMART CCD DIFFRACTOMETER'
_computing_data_reduction        'BRUKER SMART CCD DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS 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 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'BRUKER SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method       '0MEGA SCAN'
_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  0.0328
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5378
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.813754
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.022(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         3760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2200
_refine_ls_wR_factor_ref         0.2871
_reflns_number_gt                2393
_reflns_number_total             3760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800756h-file004_1.cif
_cod_data_source_block           xh7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4305823
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
B1 B 0.2310(4) 0.4935(4) 0.3080(4) 0.0468(11) Uani 1 1 d . . .
O1 O 0.1096(3) 0.5872(2) 0.3917(2) 0.0525(8) Uani 1 1 d . . .
N1 N 0.2882(3) 0.5615(3) 0.2058(3) 0.0444(8) Uani 1 1 d . . .
N2 N 0.1707(3) 0.5046(3) 0.0754(3) 0.0479(8) Uani 1 1 d . . .
N3 N 0.2011(3) 0.3901(3) 0.2544(3) 0.0458(8) Uani 1 1 d . . .
N4 N 0.3308(3) 0.2060(3) 0.3703(3) 0.0501(9) Uani 1 1 d . . .
N5 N 0.3651(3) 0.4131(3) 0.3594(3) 0.0472(8) Uani 1 1 d . . .
N6 N 0.4944(3) 0.5503(3) 0.2775(3) 0.0514(8) Uani 1 1 d . . .
N7 N -0.1604(5) 0.8738(4) 0.2646(4) 0.0817(13) Uani 1 1 d . . .
C1 C 0.4000(4) 0.5988(3) 0.2021(3) 0.0492(10) Uani 1 1 d . . .
C2 C 0.4105(4) 0.6722(3) 0.0940(3) 0.0488(10) Uani 1 1 d . . .
C3 C 0.4955(4) 0.7432(4) 0.0466(4) 0.0598(12) Uani 1 1 d . . .
H3A H 0.5649 0.7480 0.0844 0.072 Uiso 1 1 calc R . .
C4 C 0.4738(4) 0.8062(4) -0.0580(4) 0.0644(13) Uani 1 1 d . . .
H4B H 0.5256 0.8581 -0.0886 0.077 Uiso 1 1 calc R . .
C5 C 0.3754(5) 0.7935(4) -0.1187(4) 0.0666(13) Uani 1 1 d . . .
H5A H 0.3625 0.8378 -0.1886 0.080 Uiso 1 1 calc R . .
C6 C 0.2966(4) 0.7162(3) -0.0769(3) 0.0563(11) Uani 1 1 d . . .
H6B H 0.2357 0.7039 -0.1196 0.068 Uiso 1 1 calc R . .
C7 C 0.3117(4) 0.6574(3) 0.0316(3) 0.0483(10) Uani 1 1 d . . .
C8 C 0.2420(3) 0.5756(3) 0.1022(3) 0.0463(10) Uani 1 1 d . . .
C9 C 0.1603(3) 0.4054(3) 0.1483(3) 0.0443(9) Uani 1 1 d . . .
C10 C 0.1422(3) 0.2831(3) 0.1285(3) 0.0492(10) Uani 1 1 d . . .
C11 C 0.1020(4) 0.2426(4) 0.0351(3) 0.0487(9) Uani 1 1 d . . .
H11A H 0.0739 0.3001 -0.0261 0.058 Uiso 1 1 calc R . .
C12 C 0.1064(4) 0.1140(4) 0.0390(4) 0.0618(12) Uani 1 1 d . . .
H12A H 0.0787 0.0856 -0.0209 0.074 Uiso 1 1 calc R . .
C13 C 0.1499(4) 0.0247(4) 0.1273(4) 0.0584(11) Uani 1 1 d . . .
H13A H 0.1483 -0.0603 0.1262 0.070 Uiso 1 1 calc R . .
C14 C 0.1960(4) 0.0604(4) 0.2178(4) 0.0518(10) Uani 1 1 d . . .
H14A H 0.2298 -0.0009 0.2755 0.062 Uiso 1 1 calc R . .
C15 C 0.1898(4) 0.1909(3) 0.2192(3) 0.0439(9) Uani 1 1 d . . .
C16 C 0.2379(4) 0.2580(3) 0.2951(3) 0.0456(9) Uani 1 1 d . . .
C17 C 0.4004(4) 0.2801(3) 0.3942(3) 0.0479(10) Uani 1 1 d . . .
C18 C 0.5424(4) 0.2367(4) 0.4308(3) 0.0504(10) Uani 1 1 d . . .
C19 C 0.6335(4) 0.1127(4) 0.4745(3) 0.0570(11) Uani 1 1 d . . .
H19A H 0.6027 0.0430 0.4933 0.068 Uiso 1 1 calc R . .
C20 C 0.7706(5) 0.0990(4) 0.4883(4) 0.0653(12) Uani 1 1 d . . .
H20A H 0.8319 0.0189 0.5185 0.078 Uiso 1 1 calc R . .
C21 C 0.8199(5) 0.2011(5) 0.4585(4) 0.0704(13) Uani 1 1 d . . .
H21A H 0.9136 0.1869 0.4681 0.084 Uiso 1 1 calc R . .
C22 C 0.7320(4) 0.3240(4) 0.4145(4) 0.0623(11) Uani 1 1 d . . .
H22A H 0.7651 0.3923 0.3952 0.075 Uiso 1 1 calc R . .
C23 C 0.5920(4) 0.3411(4) 0.4003(3) 0.0520(10) Uani 1 1 d . . .
C24 C 0.4792(4) 0.4505(3) 0.3476(3) 0.0490(10) Uani 1 1 d . . .
C25 C -0.0189(4) 0.6655(4) 0.3517(3) 0.0499(10) Uani 1 1 d . . .
C26 C -0.0409(5) 0.7936(4) 0.3051(4) 0.0628(12) Uani 1 1 d . . .
H26A H 0.0325 0.8242 0.3025 0.075 Uiso 1 1 calc R . .
C27 C -0.2648(6) 0.8285(6) 0.2712(4) 0.0826(16) Uani 1 1 d . . .
H27A H -0.3502 0.8843 0.2447 0.099 Uiso 1 1 calc R . .
C28 C -0.2541(5) 0.7035(6) 0.3151(4) 0.0778(15) Uani 1 1 d . . .
H28A H -0.3291 0.6754 0.3163 0.093 Uiso 1 1 calc R . .
C29 C -0.1282(4) 0.6213(5) 0.3575(4) 0.0641(12) Uani 1 1 d . . .
H29A H -0.1181 0.5376 0.3892 0.077 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'
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'
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
O1 B1 N3 116.5(3) . . ?
O1 B1 N5 112.2(3) . . ?
N3 B1 N5 104.9(3) . . ?
O1 B1 N1 114.5(3) . . ?
N3 B1 N1 103.8(3) . . ?
N5 B1 N1 103.6(3) . . ?
C25 O1 B1 116.2(3) . . ?
C1 N1 C8 113.5(3) . . ?
C1 N1 B1 123.9(3) . . ?
C8 N1 B1 122.1(3) . . ?
C8 N2 C9 117.6(3) . . ?
C9 N3 C16 112.1(3) . . ?
C9 N3 B1 123.6(3) . . ?
C16 N3 B1 123.3(3) . . ?
C17 N4 C16 117.5(3) . . ?
C24 N5 C17 113.4(3) . . ?
C24 N5 B1 122.1(3) . . ?
C17 N5 B1 122.4(3) . . ?
C24 N6 C1 115.4(3) . . ?
C26 N7 C27 116.9(4) . . ?
N1 C1 N6 122.2(3) . . ?
N1 C1 C2 106.3(3) . . ?
N6 C1 C2 130.4(3) . . ?
C3 C2 C7 120.4(4) . . ?
C3 C2 C1 133.2(4) . . ?
C7 C2 C1 106.3(3) . . ?
C4 C3 C2 118.3(4) . . ?
C3 C4 C5 121.3(4) . . ?
C6 C5 C4 121.4(4) . . ?
C5 C6 C7 118.0(4) . . ?
C6 C7 C2 120.4(4) . . ?
C6 C7 C8 132.1(4) . . ?
C2 C7 C8 107.5(3) . . ?
N2 C8 N1 122.4(3) . . ?
N2 C8 C7 131.9(4) . . ?
N1 C8 C7 104.7(3) . . ?
N2 C9 N3 121.5(4) . . ?
N2 C9 C10 131.0(4) . . ?
N3 C9 C10 106.1(3) . . ?
C11 C10 C15 120.3(3) . . ?
C11 C10 C9 131.3(3) . . ?
C15 C10 C9 108.1(4) . . ?
C12 C11 C10 116.7(4) . . ?
C11 C12 C13 123.5(4) . . ?
C12 C13 C14 120.8(4) . . ?
C15 C14 C13 117.7(3) . . ?
C14 C15 C10 120.9(4) . . ?
C14 C15 C16 132.1(3) . . ?
C10 C15 C16 106.8(3) . . ?
N4 C16 N3 121.4(4) . . ?
N4 C16 C15 130.9(3) . . ?
N3 C16 C15 105.8(3) . . ?
N4 C17 N5 123.0(3) . . ?
N4 C17 C18 130.1(3) . . ?
N5 C17 C18 105.1(3) . . ?
C19 C18 C23 120.8(4) . . ?
C19 C18 C17 131.7(4) . . ?
C23 C18 C17 107.1(3) . . ?
C20 C19 C18 117.3(4) . . ?
C19 C20 C21 122.2(4) . . ?
C20 C21 C22 121.5(4) . . ?
C21 C22 C23 117.6(4) . . ?
C22 C23 C18 120.7(3) . . ?
C22 C23 C24 131.4(4) . . ?
C18 C23 C24 107.7(3) . . ?
N6 C24 N5 124.6(3) . . ?
N6 C24 C23 128.2(4) . . ?
N5 C24 C23 105.4(3) . . ?
C29 C25 O1 121.5(3) . . ?
C29 C25 C26 118.2(4) . . ?
O1 C25 C26 120.3(4) . . ?
N7 C26 C25 123.8(5) . . ?
N7 C27 C28 124.1(4) . . ?
C27 C28 C29 118.1(5) . . ?
C25 C29 C28 119.0(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
B1 O1 1.463(5) . ?
B1 N3 1.490(6) . ?
B1 N5 1.503(5) . ?
B1 N1 1.512(5) . ?
O1 C25 1.387(4) . ?
N1 C1 1.350(5) . ?
N1 C8 1.378(5) . ?
N2 C8 1.347(5) . ?
N2 C9 1.355(5) . ?
N3 C9 1.380(5) . ?
N3 C16 1.396(4) . ?
N4 C17 1.347(5) . ?
N4 C16 1.353(5) . ?
N5 C24 1.360(5) . ?
N5 C17 1.386(5) . ?
N6 C24 1.357(5) . ?
N6 C1 1.363(5) . ?
N7 C26 1.326(6) . ?
N7 C27 1.330(7) . ?
C1 C2 1.467(5) . ?
C2 C3 1.397(6) . ?
C2 C7 1.427(6) . ?
C3 C4 1.382(6) . ?
C4 C5 1.402(7) . ?
C5 C6 1.388(6) . ?
C6 C7 1.401(5) . ?
C7 C8 1.471(5) . ?
C9 C10 1.453(6) . ?
C10 C11 1.412(6) . ?
C10 C15 1.428(5) . ?
C11 C12 1.373(6) . ?
C12 C13 1.382(6) . ?
C13 C14 1.392(6) . ?
C14 C15 1.391(5) . ?
C15 C16 1.466(6) . ?
C17 C18 1.468(5) . ?
C18 C19 1.410(5) . ?
C18 C23 1.418(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.391(7) . ?
C21 C22 1.394(6) . ?
C22 C23 1.401(6) . ?
C23 C24 1.470(5) . ?
C25 C29 1.370(6) . ?
C25 C26 1.401(6) . ?
C27 C28 1.384(8) . ?
C28 C29 1.389(6) . ?
