#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/32/1513277.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1513277
loop_
_publ_author_name
'Kokado, Kenta'
'Chujo, Yoshiki'
_publ_section_title
;
 Emission via Aggregation of Alternating Polymers witho-Carborane
 andp-Phenylene−Ethynylene Sequences
;
_journal_issue                   5
_journal_name_full               Macromolecules
_journal_page_first              1418
_journal_paper_doi               10.1021/ma8027358
_journal_volume                  42
_journal_year                    2009
_chemical_formula_sum            'C31 H29 B10 Cl3'
_chemical_formula_weight         615.99
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           orthorhombic
_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                98.95(6)
_cell_angle_beta                 106.74(5)
_cell_angle_gamma                106.80(5)
_cell_formula_units_Z            2
_cell_length_a                   10.501(13)
_cell_length_b                   12.213(15)
_cell_length_c                   14.122(18)
_cell_measurement_temperature    93(2)
_cell_volume                     1603(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'Yadokari-XG (Wakita, 2000)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, 2000)'
_computing_publication_material  'Yadokari-XG (Wakita, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14208
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    0.309
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.083
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0622
_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)+(0.1213P)²+0.6464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.1967
_reflns_number_gt                5328
_reflns_number_total             6991
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ma8027358sup2.cif
_cod_data_source_block           model
_cod_original_cell_volume        1603(3)
_cod_original_sg_symbol_Hall     -p_1
_cod_original_sg_symbol_H-M      p_-1
_cod_database_code               1513277
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
C1 C -0.0909(2) 0.0494(2) -0.20064(17) 0.0188(5) Uani 1 1 d .
C2 C -0.0780(3) -0.0491(2) -0.16653(19) 0.0246(5) Uani 1 1 d .
H1 H 0.0086 -0.0428 -0.1166 0.030 Uiso 1 1 calc R
C3 C -0.1917(3) -0.1576(2) -0.2052(2) 0.0271(6) Uani 1 1 d .
H2 H -0.1806 -0.2242 -0.1817 0.033 Uiso 1 1 calc R
C4 C -0.3213(3) -0.1696(2) -0.27777(18) 0.0215(5) Uani 1 1 d .
C5 C -0.3337(3) -0.0709(2) -0.3125(2) 0.0298(6) Uani 1 1 d .
H3 H -0.4201 -0.0772 -0.3625 0.036 Uiso 1 1 calc R
C6 C -0.2204(3) 0.0366(2) -0.2745(2) 0.0286(6) Uani 1 1 d .
H4 H -0.2309 0.1028 -0.2990 0.034 Uiso 1 1 calc R
C7 C 0.1933(2) 0.1025(2) -0.26168(17) 0.0182(5) Uani 1 1 d .
C8 C 0.2606(3) 0.0270(2) -0.22428(19) 0.0228(5) Uani 1 1 d .
H5 H 0.2878 0.0301 -0.1534 0.027 Uiso 1 1 calc R
C9 C 0.2882(3) -0.0527(2) -0.28996(19) 0.0244(5) Uani 1 1 d .
H6 H 0.3343 -0.1036 -0.2634 0.029 Uiso 1 1 calc R
C10 C 0.2490(2) -0.0590(2) -0.39488(18) 0.0195(5) Uani 1 1 d .
C11 C 0.1827(3) 0.0175(2) -0.43205(19) 0.0239(5) Uani 1 1 d .
H7 H 0.1566 0.0152 -0.5028 0.029 Uiso 1 1 calc R
C12 C 0.1547(3) 0.0968(2) -0.36655(18) 0.0231(5) Uani 1 1 d .
H8 H 0.1088 0.1479 -0.3930 0.028 Uiso 1 1 calc R
C13 C 0.0263(2) 0.1699(2) -0.15604(17) 0.0183(5) Uani 1 1 d .
C14 C 0.1762(2) 0.1982(2) -0.19011(17) 0.0180(5) Uani 1 1 d .
C15 C -0.4384(3) -0.2821(2) -0.31857(19) 0.0224(5) Uani 1 1 d .
C16 C -0.4621(3) 0.3752(2) -0.64381(19) 0.0229(5) Uani 1 1 d .
C17 C -0.3421(3) 0.4847(2) -0.59344(18) 0.0214(5) Uani 1 1 d .
C18 C -0.2056(3) 0.4924(2) -0.5919(2) 0.0251(5) Uani 1 1 d .
H9 H -0.1927 0.4265 -0.6280 0.030 Uiso 1 1 calc R
C19 C -0.0879(3) 0.5963(2) -0.5378(2) 0.0295(6) Uani 1 1 d .
H10 H 0.0041 0.6006 -0.5374 0.035 Uiso 1 1 calc R
C20 C -0.1065(3) 0.6929(2) -0.4847(2) 0.0301(6) Uani 1 1 d .
H11 H -0.0270 0.7627 -0.4462 0.036 Uiso 1 1 calc R
C21 C -0.2423(3) 0.6869(2) -0.4880(2) 0.0296(6) Uani 1 1 d .
H12 H -0.2549 0.7536 -0.4529 0.036 Uiso 1 1 calc R
C22 C -0.3603(3) 0.5839(2) -0.5424(2) 0.0253(5) Uani 1 1 d .
H13 H -0.4525 0.5812 -0.5448 0.030 Uiso 1 1 calc R
C23 C 0.2774(3) -0.1403(2) -0.46414(18) 0.0220(5) Uani 1 1 d .
C24 C -0.2993(3) 0.2062(2) -0.47434(18) 0.0215(5) Uani 1 1 d .
C25 C -0.3297(3) 0.2739(2) -0.39623(18) 0.0203(5) Uani 1 1 d .
C26 C -0.2556(3) 0.3960(2) -0.35444(18) 0.0236(5) Uani 1 1 d .
H14 H -0.1878 0.4374 -0.3807 0.028 Uiso 1 1 calc R
C27 C -0.2821(3) 0.4565(2) -0.2740(2) 0.0276(6) Uani 1 1 d .
H15 H -0.2315 0.5391 -0.2453 0.033 Uiso 1 1 calc R
C28 C -0.3825(3) 0.3962(2) -0.2357(2) 0.0276(6) Uani 1 1 d .
H16 H -0.3999 0.4377 -0.1809 0.033 Uiso 1 1 calc R
C29 C -0.4571(3) 0.2754(2) -0.2779(2) 0.0281(6) Uani 1 1 d .
H17 H -0.5258 0.2345 -0.2521 0.034 Uiso 1 1 calc R
C30 C -0.4313(3) 0.2145(2) -0.35742(19) 0.0241(5) Uani 1 1 d .
H18 H -0.4827 0.1321 -0.3860 0.029 Uiso 1 1 calc R
B1 B 0.0485(3) 0.2578(2) -0.2400(2) 0.0202(5) Uani 1 1 d .
B2 B 0.1887(3) 0.1857(2) -0.0670(2) 0.0195(5) Uani 1 1 d .
B3 B 0.1163(3) 0.4063(2) -0.1638(2) 0.0227(6) Uani 1 1 d .
B4 B -0.0158(3) 0.2955(2) -0.1396(2) 0.0214(6) Uani 1 1 d .
B5 B 0.0709(3) 0.2498(3) -0.0328(2) 0.0221(6) Uani 1 1 d .
B6 B 0.2582(3) 0.3336(3) 0.0109(2) 0.0232(6) Uani 1 1 d .
B7 B 0.3224(3) 0.2976(2) -0.0896(2) 0.0205(5) Uani 1 1 d .
B8 B 0.2354(3) 0.3425(2) -0.1972(2) 0.0206(5) Uani 1 1 d .
B9 B 0.1319(3) 0.4023(3) -0.0338(2) 0.0247(6) Uani 1 1 d .
B10 B 0.2865(3) 0.4312(2) -0.0698(2) 0.0225(6) Uani 1 1 d .
C31 C 0.2672(3) -0.2580(3) -0.0821(2) 0.0348(6) Uani 1 1 d .
H19 H 0.2459 -0.3278 -0.0530 0.042 Uiso 1 1 calc R
Cl1 Cl 0.39761(9) -0.26199(8) -0.13624(6) 0.0447(2) Uani 1 1 d .
Cl2 Cl 0.10828(8) -0.26868(6) -0.17896(6) 0.0377(2) Uani 1 1 d .
Cl3 Cl 0.32689(10) -0.12777(8) 0.01769(7) 0.0550(3) 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'
Cl Cl 0.1484 0.1585 '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 118.1(2) .
C2 C1 C13 122.1(2) .
C6 C1 C13 119.7(2) .
C1 C2 C3 120.5(2) .
C4 C3 C2 121.2(2) .
C5 C4 C3 118.2(2) .
C5 C4 C15 120.6(2) .
C3 C4 C15 121.2(2) .
C6 C5 C4 120.6(2) .
C5 C6 C1 121.4(2) .
C8 C7 C12 118.8(2) .
C8 C7 C14 121.1(2) .
C12 C7 C14 119.7(2) .
C9 C8 C7 120.4(2) .
C8 C9 C10 120.8(2) .
C11 C10 C9 118.6(2) .
C11 C10 C23 119.6(2) .
C9 C10 C23 121.8(2) .
C12 C11 C10 120.5(2) .
C11 C12 C7 120.7(2) .
C1 C13 B5 121.7(2) .
C1 C13 B4 120.0(2) .
B5 C13 B4 62.67(17) .
C1 C13 C14 119.92(19) .
B5 C13 C14 109.64(19) .
B4 C13 C14 109.58(18) .
C1 C13 B1 116.7(2) .
B5 C13 B1 113.5(2) .
B4 C13 B1 62.47(17) .
C14 C13 B1 59.91(15) .
C1 C13 B2 120.0(2) .
B5 C13 B2 61.98(16) .
B4 C13 B2 112.85(19) .
C14 C13 B2 60.11(17) .
B1 C13 B2 111.42(19) .
C7 C14 B8 119.6(2) .
C7 C14 B7 120.0(2) .
B8 C14 B7 62.46(17) .
C7 C14 C13 120.53(19) .
B8 C14 C13 110.40(18) .
B7 C14 C13 110.19(19) .
C7 C14 B1 118.2(2) .
B8 C14 B1 62.76(17) .
B7 C14 B1 113.5(2) .
C13 C14 B1 60.20(16) .
C7 C14 B2 118.7(2) .
B8 C14 B2 113.39(19) .
B7 C14 B2 62.49(17) .
C13 C14 B2 60.12(15) .
B1 C14 B2 111.67(19) .
C16 C15 C4 177.6(3) 2_454
C15 C16 C17 176.8(3) 2_454
C22 C17 C18 119.0(2) .
C22 C17 C16 120.1(2) .
C18 C17 C16 120.9(2) .
C17 C18 C19 120.9(3) .
C20 C19 C18 119.6(3) .
C19 C20 C21 119.7(2) .
C20 C21 C22 120.9(3) .
C21 C22 C17 119.8(3) .
C24 C23 C10 177.1(3) 2_554
C23 C24 C25 173.7(3) 2_554
C26 C25 C30 119.3(2) .
C26 C25 C24 121.8(2) .
C30 C25 C24 118.8(2) .
C27 C26 C25 119.7(2) .
C28 C27 C26 120.3(2) .
C29 C28 C27 119.9(2) .
C30 C29 C28 120.2(3) .
C29 C30 C25 120.5(2) .
C14 B1 C13 59.89(15) .
C14 B1 B3 105.0(2) .
C13 B1 B3 105.4(2) .
C14 B1 B4 106.1(2) .
C13 B1 B4 58.12(16) .
B3 B1 B4 60.22(17) .
C14 B1 B8 58.27(16) .
C13 B1 B8 106.59(19) .
B3 B1 B8 59.85(16) .
B4 B1 B8 108.2(2) .
C14 B2 C13 59.77(15) .
C14 B2 B5 106.45(19) .
C13 B2 B5 58.31(17) .
C14 B2 B6 105.5(2) .
C13 B2 B6 106.0(2) .
B5 B2 B6 60.78(17) .
C14 B2 B7 58.37(16) .
C13 B2 B7 106.6(2) .
B5 B2 B7 108.7(2) .
B6 B2 B7 59.96(17) .
B1 B3 B8 60.66(17) .
B1 B3 B4 60.26(17) .
B8 B3 B4 108.9(2) .
B1 B3 B10 108.2(2) .
B8 B3 B10 59.87(18) .
B4 B3 B10 108.0(2) .
B1 B3 B9 108.0(2) .
B8 B3 B9 107.9(2) .
B4 B3 B9 59.95(17) .
B10 B3 B9 59.69(17) .
C13 B4 B5 58.63(16) .
C13 B4 B3 105.8(2) .
B5 B4 B3 108.3(2) .
C13 B4 B1 59.41(15) .
B5 B4 B1 107.7(2) .
B3 B4 B1 59.53(17) .
C13 B4 B9 105.5(2) .
B5 B4 B9 60.03(18) .
B3 B4 B9 60.45(18) .
B1 B4 B9 107.8(2) .
C13 B5 B2 59.71(15) .
C13 B5 B4 58.69(17) .
B2 B5 B4 107.8(2) .
C13 B5 B9 105.9(2) .
B2 B5 B9 107.3(2) .
B4 B5 B9 60.36(18) .
C13 B5 B6 106.2(2) .
B2 B5 B6 59.64(18) .
B4 B5 B6 108.1(2) .
B9 B5 B6 59.67(17) .
B2 B6 B9 107.5(2) .
B2 B6 B7 60.52(16) .
B9 B6 B7 107.8(2) .
B2 B6 B10 107.7(2) .
B9 B6 B10 60.15(18) .
B7 B6 B10 59.46(17) .
B2 B6 B5 59.58(16) .
B9 B6 B5 59.92(18) .
B7 B6 B5 108.2(2) .
B10 B6 B5 108.0(2) .
C14 B7 B10 105.6(2) .
C14 B7 B8 58.64(17) .
B10 B7 B8 60.28(17) .
C14 B7 B6 105.8(2) .
B10 B7 B6 60.49(17) .
B8 B7 B6 108.6(2) .
C14 B7 B2 59.14(16) .
B10 B7 B2 107.7(2) .
B8 B7 B2 107.6(2) .
B6 B7 B2 59.52(17) .
C14 B8 B3 105.3(2) .
C14 B8 B7 58.90(16) .
B3 B8 B7 107.9(2) .
C14 B8 B10 105.3(2) .
B3 B8 B10 60.53(17) .
B7 B8 B10 59.58(17) .
C14 B8 B1 58.97(15) .
B3 B8 B1 59.50(17) .
B7 B8 B1 107.6(2) .
B10 B8 B1 107.8(2) .
B6 B9 B5 60.41(18) .
B6 B9 B10 60.17(18) .
B5 B9 B10 108.3(2) .
B6 B9 B4 108.1(2) .
B5 B9 B4 59.62(17) .
B10 B9 B4 108.0(2) .
B6 B9 B3 107.8(2) .
B5 B9 B3 107.3(2) .
B10 B9 B3 60.03(17) .
B4 B9 B3 59.60(17) .
B7 B10 B8 60.14(16) .
B7 B10 B9 107.9(2) .
B8 B10 B9 108.2(2) .
B7 B10 B6 60.05(17) .
B8 B10 B6 108.1(2) .
B9 B10 B6 59.68(17) .
B7 B10 B3 107.6(2) .
B8 B10 B3 59.60(17) .
B9 B10 B3 60.29(18) .
B6 B10 B3 107.7(2) .
Cl1 C31 Cl3 111.41(18) .
Cl1 C31 Cl2 109.76(19) .
Cl3 C31 Cl2 110.45(17) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.390(4) .
C1 C6 1.404(4) .
C1 C13 1.515(4) .
C2 C3 1.402(4) .
C3 C4 1.399(4) .
C4 C5 1.395(4) .
C4 C15 1.450(4) .
C5 C6 1.392(4) .
C7 C8 1.393(4) .
C7 C12 1.403(4) .
C7 C14 1.509(4) .
C8 C9 1.389(4) .
C9 C10 1.402(4) .
C10 C11 1.398(4) .
C10 C23 1.439(4) .
C11 C12 1.387(4) .
C13 B5 1.714(4) .
C13 B4 1.715(4) .
C13 C14 1.733(4) .
C13 B1 1.739(4) .
C13 B2 1.739(4) .
C14 B8 1.721(4) .
C14 B7 1.725(4) .
C14 B1 1.733(4) .
C14 B2 1.739(4) .
C15 C16 1.213(4) 2_454
C16 C15 1.213(4) 2_454
C16 C17 1.448(4) .
C17 C22 1.401(4) .
C17 C18 1.403(4) .
C18 C19 1.403(4) .
C19 C20 1.392(4) .
C20 C21 1.392(4) .
C21 C22 1.399(4) .
C23 C24 1.207(4) 2_554
C24 C23 1.207(4) 2_554
C24 C25 1.441(4) .
C25 C26 1.402(4) .
C25 C30 1.407(4) .
C26 C27 1.397(4) .
C27 C28 1.396(4) .
C28 C29 1.392(4) .
C29 C30 1.384(4) .
B1 B3 1.778(4) .
B1 B4 1.791(4) .
B1 B8 1.798(4) .
B2 B5 1.778(4) .
B2 B6 1.779(4) .
B2 B7 1.797(4) .
B3 B8 1.784(4) .
B3 B4 1.790(4) .
B3 B10 1.801(4) .
B3 B9 1.805(5) .
B4 B5 1.783(4) .
B4 B9 1.797(5) .
B5 B9 1.791(5) .
B5 B6 1.799(5) .
B6 B9 1.786(4) .
B6 B7 1.787(4) .
B6 B10 1.795(5) .
B7 B10 1.776(4) .
B7 B8 1.786(4) .
B8 B10 1.789(5) .
B9 B10 1.795(5) .
C31 Cl1 1.759(3) .
C31 Cl3 1.768(4) .
C31 Cl2 1.782(4) .
