#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:32:00 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201954 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/64/1506438.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_1506438
loop_
_publ_author_name
'Tseng, Ya-Hsien'
'Shih, Ping-I'
'Chien, Chen-Han'
'Dixit, Ajay Kumar'
'Shu, Ching-Fong'
'Liu, Yi-Hung'
'Lee, Gene-Hsiang'
_publ_section_title
;
 Stable Organic Blue-Light-Emitting Devices Prepared from
 Poly[spiro(fluorene-9,9‘-xanthene)]
;
_journal_issue                   24
_journal_name_full               Macromolecules
_journal_page_first              10055
_journal_paper_doi               10.1021/ma051798f
_journal_volume                  38
_journal_year                    2005
_chemical_formula_sum            'C41 H46 Br2 O3'
_chemical_formula_weight         746.60
_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                86.567(1)
_cell_angle_beta                 83.373(1)
_cell_angle_gamma                74.010(1)
_cell_formula_units_Z            2
_cell_length_a                   8.3399(4)
_cell_length_b                   10.5004(5)
_cell_length_c                   20.9724(9)
_cell_measurement_reflns_used    3822
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.22
_cell_volume                     1752.99(14)
_computing_cell_refinement       'Bruker SAINT'
_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      150(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       '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  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0662
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            23282
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    2.350
_exptl_absorpt_correction_T_max  0.9545
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.640
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1167
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                6021
_reflns_number_total             8044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ma051798fsi20050815_112331.cif
_cod_data_source_block           ic11401
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506438
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
Br1 Br 1.08644(5) 1.17852(4) 0.475520(16) 0.03507(12) Uani 1 1 d .
Br2 Br 0.39601(5) 1.29527(4) 0.932564(18) 0.04062(13) Uani 1 1 d .
O1 O 0.9509(3) 0.8155(2) 0.71672(12) 0.0266(5) Uani 1 1 d .
O2 O 1.3991(3) 0.8077(2) 0.82987(11) 0.0239(5) Uani 1 1 d .
O3 O 0.4731(3) 0.7390(2) 0.64947(10) 0.0212(5) Uani 1 1 d .
C1 C 0.8116(4) 1.1039(3) 0.72048(14) 0.0172(6) Uani 1 1 d .
C2 C 0.8502(4) 1.1859(3) 0.66017(14) 0.0180(6) Uani 1 1 d .
C3 C 0.9462(4) 1.1415(3) 0.60406(15) 0.0204(7) Uani 1 1 d .
H3A H 1.0038 1.0505 0.5992 0.024 Uiso 1 1 calc R
C4 C 0.9562(4) 1.2343(3) 0.55459(15) 0.0254(7) Uani 1 1 d .
C5 C 0.8732(4) 1.3675(3) 0.56081(16) 0.0285(8) Uani 1 1 d .
H5A H 0.8833 1.4287 0.5263 0.034 Uiso 1 1 calc R
C6 C 0.7761(4) 1.4110(3) 0.61712(16) 0.0262(7) Uani 1 1 d .
H6A H 0.7170 1.5018 0.6217 0.031 Uiso 1 1 calc R
C7 C 0.7662(4) 1.3199(3) 0.66701(15) 0.0200(7) Uani 1 1 d .
C8 C 0.6708(4) 1.3376(3) 0.73062(15) 0.0210(7) Uani 1 1 d .
C9 C 0.6961(4) 1.2139(3) 0.76254(14) 0.0173(6) Uani 1 1 d .
C10 C 0.6178(4) 1.2008(3) 0.82291(15) 0.0219(7) Uani 1 1 d .
H10A H 0.6359 1.1170 0.8448 0.026 Uiso 1 1 calc R
C11 C 0.5118(4) 1.3134(3) 0.85079(16) 0.0254(7) Uani 1 1 d .
C12 C 0.4871(4) 1.4380(3) 0.82113(17) 0.0292(8) Uani 1 1 d .
H12A H 0.4163 1.5138 0.8423 0.035 Uiso 1 1 calc R
C13 C 0.5666(4) 1.4505(3) 0.76054(17) 0.0276(8) Uani 1 1 d .
H13A H 0.5507 1.5350 0.7394 0.033 Uiso 1 1 calc R
C14 C 0.9674(4) 1.0280(3) 0.75117(14) 0.0158(6) Uani 1 1 d .
C15 C 1.0585(4) 1.0907(3) 0.78389(15) 0.0222(7) Uani 1 1 d .
H15A H 1.0204 1.1842 0.7876 0.027 Uiso 1 1 calc R
C16 C 1.2015(4) 1.0235(3) 0.81115(15) 0.0232(7) Uani 1 1 d .
H16A H 1.2606 1.0697 0.8331 0.028 Uiso 1 1 calc R
C17 C 1.2585(4) 0.8853(3) 0.80590(14) 0.0204(7) Uani 1 1 d .
C18 C 1.1702(4) 0.8212(3) 0.77423(15) 0.0212(7) Uani 1 1 d .
H18A H 1.2081 0.7277 0.7705 0.025 Uiso 1 1 calc R
C19 C 1.0271(4) 0.8912(3) 0.74783(14) 0.0191(6) Uani 1 1 d .
C20 C 0.7903(4) 0.8718(3) 0.70122(14) 0.0179(6) Uani 1 1 d .
C21 C 0.7079(4) 0.7857(3) 0.68258(15) 0.0197(7) Uani 1 1 d .
H21A H 0.7624 0.6935 0.6813 0.024 Uiso 1 1 calc R
C22 C 0.5467(4) 0.8324(3) 0.66577(14) 0.0176(6) Uani 1 1 d .
C23 C 0.4675(4) 0.9673(3) 0.66895(15) 0.0215(7) Uani 1 1 d .
H23A H 0.3557 1.0011 0.6582 0.026 Uiso 1 1 calc R
C24 C 0.5522(4) 1.0510(3) 0.68776(15) 0.0209(7) Uani 1 1 d .
H24A H 0.4964 1.1429 0.6902 0.025 Uiso 1 1 calc R
C25 C 0.7171(4) 1.0073(3) 0.70359(14) 0.0161(6) Uani 1 1 d .
C26 C 1.5008(4) 0.8724(3) 0.85843(17) 0.0270(7) Uani 1 1 d .
H26A H 1.4367 0.9204 0.8966 0.032 Uiso 1 1 calc R
H26B H 1.5342 0.9377 0.8274 0.032 Uiso 1 1 calc R
C27 C 1.6556(4) 0.7701(3) 0.87812(16) 0.0281(8) Uani 1 1 d .
H27A H 1.6218 0.7057 0.9096 0.034 Uiso 1 1 calc R
H27B H 1.7181 0.7210 0.8400 0.034 Uiso 1 1 calc R
C28 C 1.7677(4) 0.8368(4) 0.90773(18) 0.0312(8) Uani 1 1 d .
H28A H 1.8000 0.9009 0.8757 0.037 Uiso 1 1 calc R
H28B H 1.7021 0.8878 0.9448 0.037 Uiso 1 1 calc R
C29 C 1.9257(4) 0.7443(3) 0.93028(17) 0.0283(8) Uani 1 1 d .
H29A H 1.9964 0.6979 0.8929 0.034 Uiso 1 1 calc R
H29B H 1.8951 0.6766 0.9605 0.034 Uiso 1 1 calc R
C30 C 2.0263(5) 0.8163(4) 0.9632(2) 0.0392(9) Uani 1 1 d .
H30A H 1.9612 0.8514 1.0039 0.047 Uiso 1 1 calc R
H30B H 2.0406 0.8929 0.9356 0.047 Uiso 1 1 calc R
C31 C 2.1986(5) 0.7317(4) 0.97802(19) 0.0401(9) Uani 1 1 d .
H31A H 2.2652 0.6997 0.9371 0.048 Uiso 1 1 calc R
H31B H 2.2562 0.7884 0.9973 0.048 Uiso 1 1 calc R
C32 C 2.1974(4) 0.6135(4) 1.02265(17) 0.0346(9) Uani 1 1 d .
H32A H 2.1459 0.5543 1.0021 0.041 Uiso 1 1 calc R
H32B H 2.3150 0.5639 1.0278 0.041 Uiso 1 1 calc R
C33 C 2.1061(5) 0.6453(5) 1.0880(2) 0.0556(12) Uani 1 1 d .
H33A H 2.1120 0.5629 1.1133 0.083 Uiso 1 1 calc R
H33B H 1.9885 0.6921 1.0838 0.083 Uiso 1 1 calc R
H33C H 2.1580 0.7017 1.1095 0.083 Uiso 1 1 calc R
C34 C 0.3364(4) 0.7825(3) 0.61014(15) 0.0223(7) Uani 1 1 d .
H34A H 0.2540 0.8614 0.6291 0.027 Uiso 1 1 calc R
H34B H 0.2792 0.7116 0.6096 0.027 Uiso 1 1 calc R
C35 C 0.3953(4) 0.8165(3) 0.54213(15) 0.0223(7) Uani 1 1 d .
H35A H 0.4509 0.8884 0.5426 0.027 Uiso 1 1 calc R
H35B H 0.2969 0.8497 0.5175 0.027 Uiso 1 1 calc R
C36 C 0.5169(4) 0.6977(3) 0.50871(15) 0.0242(7) Uani 1 1 d .
H36A H 0.6169 0.6674 0.5326 0.029 Uiso 1 1 calc R
H36B H 0.4626 0.6246 0.5105 0.029 Uiso 1 1 calc R
C37 C 0.5734(4) 0.7254(3) 0.43914(15) 0.0243(7) Uani 1 1 d .
H37A H 0.6318 0.7961 0.4371 0.029 Uiso 1 1 calc R
H37B H 0.4736 0.7582 0.4152 0.029 Uiso 1 1 calc R
C38 C 0.6898(4) 0.6034(3) 0.40698(16) 0.0297(8) Uani 1 1 d .
H38A H 0.7830 0.5661 0.4338 0.036 Uiso 1 1 calc R
H38B H 0.6271 0.5361 0.4062 0.036 Uiso 1 1 calc R
C39 C 0.7642(4) 0.6249(3) 0.33936(15) 0.0241(7) Uani 1 1 d .
H39A H 0.8333 0.6877 0.3400 0.029 Uiso 1 1 calc R
H39B H 0.6721 0.6656 0.3125 0.029 Uiso 1 1 calc R
C40 C 0.8716(4) 0.4978(3) 0.30920(17) 0.0297(8) Uani 1 1 d .
H40A H 0.8011 0.4366 0.3067 0.036 Uiso 1 1 calc R
H40B H 0.9603 0.4548 0.3372 0.036 Uiso 1 1 calc R
C41 C 0.9533(5) 0.5195(3) 0.24234(17) 0.0324(8) Uani 1 1 d .
H41A H 1.0205 0.4341 0.2253 0.049 Uiso 1 1 calc R
H41B H 1.0259 0.5779 0.2445 0.049 Uiso 1 1 calc R
H41C H 0.8663 0.5604 0.2141 0.049 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C20 O1 C19 118.3(2)
C17 O2 C26 117.5(2)
C22 O3 C34 117.4(2)
C14 C1 C25 109.4(2)
C14 C1 C9 113.2(2)
C25 C1 C9 110.7(2)
C14 C1 C2 113.1(2)
C25 C1 C2 109.8(2)
C9 C1 C2 100.4(2)
C3 C2 C7 120.8(3)
C3 C2 C1 128.1(3)
C7 C2 C1 111.0(3)
C2 C3 C4 117.8(3)
C5 C4 C3 122.0(3)
C5 C4 Br1 118.3(2)
C3 C4 Br1 119.7(2)
C6 C5 C4 119.8(3)
C5 C6 C7 118.8(3)
C6 C7 C2 120.8(3)
C6 C7 C8 130.3(3)
C2 C7 C8 108.8(3)
C13 C8 C9 120.0(3)
C13 C8 C7 131.4(3)
C9 C8 C7 108.6(3)
C10 C9 C8 121.1(3)
C10 C9 C1 127.7(3)
C8 C9 C1 111.2(3)
C9 C10 C11 117.9(3)
C10 C11 C12 122.5(3)
C10 C11 Br2 118.2(3)
C12 C11 Br2 119.2(2)
C13 C12 C11 119.3(3)
C12 C13 C8 119.3(3)
C19 C14 C15 116.3(3)
C19 C14 C1 121.4(3)
C15 C14 C1 122.3(3)
C16 C15 C14 123.0(3)
C15 C16 C17 118.8(3)
O2 C17 C18 116.2(3)
O2 C17 C16 124.6(3)
C18 C17 C16 119.3(3)
C17 C18 C19 120.5(3)
C18 C19 O1 114.8(3)
C18 C19 C14 122.1(3)
O1 C19 C14 123.0(3)
O1 C20 C21 115.9(3)
O1 C20 C25 121.9(3)
C21 C20 C25 122.2(3)
C20 C21 C22 120.4(3)
O3 C22 C21 116.3(3)
O3 C22 C23 124.5(3)
C21 C22 C23 119.2(3)
C24 C23 C22 119.3(3)
C23 C24 C25 122.9(3)
C20 C25 C24 116.0(3)
C20 C25 C1 122.3(3)
C24 C25 C1 121.7(3)
O2 C26 C27 109.2(3)
C28 C27 C26 110.3(3)
C29 C28 C27 115.2(3)
C28 C29 C30 112.6(3)
C29 C30 C31 114.7(3)
C32 C31 C30 115.0(3)
C33 C32 C31 115.4(4)
O3 C34 C35 112.0(2)
C34 C35 C36 112.2(3)
C37 C36 C35 114.1(3)
C36 C37 C38 112.5(3)
C39 C38 C37 115.9(3)
C38 C39 C40 112.9(3)
C39 C40 C41 113.2(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br1 C4 1.903(3)
Br2 C11 1.895(3)
O1 C20 1.375(3)
O1 C19 1.378(4)
O2 C17 1.361(4)
O2 C26 1.422(4)
O3 C22 1.370(3)
O3 C34 1.440(4)
C1 C14 1.516(4)
C1 C25 1.524(4)
C1 C9 1.534(4)
C1 C2 1.541(4)
C2 C3 1.373(4)
C2 C7 1.395(4)
C3 C4 1.391(4)
C4 C5 1.386(5)
C5 C6 1.378(5)
C6 C7 1.386(4)
C7 C8 1.467(4)
C8 C13 1.397(4)
C8 C9 1.399(4)
C9 C10 1.373(4)
C10 C11 1.382(4)
C11 C12 1.387(5)
C12 C13 1.380(5)
C14 C19 1.388(4)
C14 C15 1.390(4)
C15 C16 1.375(4)
C16 C17 1.404(4)
C17 C18 1.369(4)
C18 C19 1.376(4)
C20 C21 1.374(4)
C20 C25 1.387(4)
C21 C22 1.377(4)
C22 C23 1.391(4)
C23 C24 1.370(4)
C24 C25 1.397(4)
C26 C27 1.516(4)
C27 C28 1.516(5)
C28 C29 1.512(4)
C29 C30 1.516(5)
C30 C31 1.522(5)
C31 C32 1.510(5)
C32 C33 1.497(5)
C34 C35 1.509(4)
C35 C36 1.523(4)
C36 C37 1.517(4)
C37 C38 1.519(4)
C38 C39 1.511(4)
C39 C40 1.515(4)
C40 C41 1.520(5)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30651721
