#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/54/1505461.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_1505461
loop_
_publ_author_name
'Caraballo-Martínez, Noelia'
'Heras, María Del Rosario Colorado'
'Blazquez, Myriam Mba'
'Barcina, José Osío'
'Martínez, Antonio García'
'Salvador, María Del Rosario Torres'
_publ_section_title
;
 Synthesis of homoconjugated oligomers derived from
 7,7-diphenylnorbornane.
;
_journal_issue                   15
_journal_name_full               'Organic letters'
_journal_page_first              2943
_journal_page_last               2946
_journal_paper_doi               10.1021/ol071161b
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C32 H34'
_chemical_formula_weight         418.59
_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                97.208(3)
_cell_angle_beta                 96.303(3)
_cell_angle_gamma                98.602(3)
_cell_formula_units_Z            1
_cell_length_a                   6.2943(9)
_cell_length_b                   8.9846(13)
_cell_length_c                   10.6357(15)
_cell_measurement_temperature    293(2)
_cell_volume                     584.91(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0704
_diffrn_reflns_av_sigmaI/netI    0.0811
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4537
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.907
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0521P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                1126
_reflns_number_total             2005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol071161bsi20070518_045427.cif
_cod_data_source_block           dimag
_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_cell_volume        584.91(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1505461
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 0.0726(3) 0.3118(2) 0.21244(18) 0.0441(5) Uani 1 1 d .
H1 H -0.0336 0.2913 0.2715 0.053 Uiso 1 1 calc R
C2 C 0.0284(3) 0.2028(2) 0.08634(19) 0.0581(6) Uani 1 1 d .
H2A H -0.0811 0.2321 0.0272 0.070 Uiso 1 1 calc R
H2B H -0.0188 0.0991 0.1005 0.070 Uiso 1 1 calc R
C3 C 0.2501(3) 0.2190(2) 0.03544(19) 0.0588(6) Uani 1 1 d .
H3A H 0.2413 0.2564 -0.0463 0.071 Uiso 1 1 calc R
H3B H 0.3031 0.1228 0.0264 0.071 Uiso 1 1 calc R
C4 C 0.3956(3) 0.3358(2) 0.14000(17) 0.0441(5) Uani 1 1 d .
H4 H 0.5513 0.3360 0.1400 0.053 Uiso 1 1 calc R
C5 C 0.3260(3) 0.4907(2) 0.13150(19) 0.0534(6) Uani 1 1 d .
H5A H 0.4295 0.5717 0.1838 0.064 Uiso 1 1 calc R
H5B H 0.3113 0.5114 0.0439 0.064 Uiso 1 1 calc R
C6 C 0.1050(3) 0.4744(2) 0.18282(19) 0.0520(6) Uani 1 1 d .
H6A H -0.0094 0.4890 0.1189 0.062 Uiso 1 1 calc R
H6B H 0.1092 0.5467 0.2592 0.062 Uiso 1 1 calc R
C7 C 0.3072(3) 0.29291(19) 0.26359(17) 0.0361(5) Uani 1 1 d .
C8 C 0.3295(3) 0.1328(2) 0.29119(18) 0.0404(5) Uani 1 1 d .
C9 C 0.5107(3) 0.0687(2) 0.2683(2) 0.0545(6) Uani 1 1 d .
H9 H 0.6174 0.1216 0.2292 0.065 Uiso 1 1 calc R
C10 C 0.5377(4) -0.0715(3) 0.3016(2) 0.0672(7) Uani 1 1 d .
H10 H 0.6616 -0.1115 0.2855 0.081 Uiso 1 1 calc R
C11 C 0.3818(4) -0.1517(2) 0.3586(2) 0.0669(7) Uani 1 1 d .
H11 H 0.4006 -0.2453 0.3829 0.080 Uiso 1 1 calc R
C12 C 0.1983(4) -0.0928(3) 0.3797(2) 0.0696(7) Uani 1 1 d .
H12 H 0.0901 -0.1477 0.4164 0.083 Uiso 1 1 calc R
C13 C 0.1736(4) 0.0477(2) 0.3465(2) 0.0564(6) Uani 1 1 d .
H13 H 0.0482 0.0863 0.3617 0.068 Uiso 1 1 calc R
C14 C 0.4058(3) 0.40338(19) 0.38531(17) 0.0325(5) Uani 1 1 d .
C15 C 0.2870(3) 0.43407(19) 0.48424(17) 0.0369(5) Uani 1 1 d .
H15 H 0.1418 0.3900 0.4755 0.044 Uiso 1 1 calc R
C16 C 0.6221(3) 0.47140(19) 0.40405(17) 0.0373(5) Uani 1 1 d .
H16 H 0.7080 0.4529 0.3399 0.045 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'
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 108.71(17) .
C2 C1 C7 101.92(15) .
C6 C1 C7 102.27(15) .
C2 C1 H1 114.2 .
C6 C1 H1 114.2 .
C7 C1 H1 114.2 .
C1 C2 C3 103.51(15) .
C1 C2 H2A 111.1 .
C3 C2 H2A 111.1 .
C1 C2 H2B 111.1 .
C3 C2 H2B 111.1 .
H2A C2 H2B 109.0 .
C2 C3 C4 102.74(16) .
C2 C3 H3A 111.2 .
C4 C3 H3A 111.2 .
C2 C3 H3B 111.2 .
C4 C3 H3B 111.2 .
H3A C3 H3B 109.1 .
C5 C4 C3 107.72(16) .
C5 C4 C7 102.09(15) .
C3 C4 C7 102.18(15) .
C5 C4 H4 114.5 .
C3 C4 H4 114.5 .
C7 C4 H4 114.5 .
C6 C5 C4 103.49(16) .
C6 C5 H5A 111.1 .
C4 C5 H5A 111.1 .
C6 C5 H5B 111.1 .
C4 C5 H5B 111.1 .
H5A C5 H5B 109.0 .
C5 C6 C1 102.99(15) .
C5 C6 H6A 111.2 .
C1 C6 H6A 111.2 .
C5 C6 H6B 111.2 .
C1 C6 H6B 111.2 .
H6A C6 H6B 109.1 .
C8 C7 C14 107.10(14) .
C8 C7 C1 114.37(15) .
C14 C7 C1 113.68(15) .
C8 C7 C4 114.94(15) .
C14 C7 C4 114.26(15) .
C1 C7 C4 92.26(15) .
C9 C8 C13 116.63(19) .
C9 C8 C7 122.00(18) .
C13 C8 C7 121.29(18) .
C10 C9 C8 121.9(2) .
C10 C9 H9 119.0 .
C8 C9 H9 119.0 .
C9 C10 C11 120.0(2) .
C9 C10 H10 120.0 .
C11 C10 H10 120.0 .
C12 C11 C10 119.4(2) .
C12 C11 H11 120.3 .
C10 C11 H11 120.3 .
C11 C12 C13 120.1(2) .
C11 C12 H12 120.0 .
C13 C12 H12 120.0 .
C8 C13 C12 121.9(2) .
C8 C13 H13 119.0 .
C12 C13 H13 119.0 .
C16 C14 C15 116.55(15) .
C16 C14 C7 121.64(17) .
C15 C14 C7 121.73(16) .
C16 C15 C14 121.81(16) 2_666
C16 C15 H15 119.1 2_666
C14 C15 H15 119.1 .
C15 C16 C14 121.63(17) 2_666
C15 C16 H16 119.2 2_666
C14 C16 H16 119.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.531(2) .
C1 C6 1.521(3) .
C1 C7 1.557(2) .
C1 H1 0.9800 .
C2 C3 1.544(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 C4 1.540(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C5 1.530(3) .
C4 C7 1.552(3) .
C4 H4 0.9800 .
C5 C6 1.543(3) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C8 1.527(3) .
C7 C14 1.537(2) .
C8 C9 1.383(2) .
C8 C13 1.382(3) .
C9 C10 1.380(3) .
C9 H9 0.9300 .
C10 C11 1.370(3) .
C10 H10 0.9300 .
C11 C12 1.369(3) .
C11 H11 0.9300 .
C12 C13 1.379(3) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 C16 1.389(2) .
C14 C15 1.380(2) .
C15 C16 1.383(2) 2_666
C15 H15 0.9300 .
C16 C15 1.383(2) 2_666
C16 H16 0.9300 .
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_4
C6 C1 C2 C3 71.13(19) .
C7 C1 C2 C3 -36.4(2) .
C1 C2 C3 C4 0.3(2) .
C2 C3 C4 C5 -71.0(2) .
C2 C3 C4 C7 36.1(2) .
C3 C4 C5 C6 71.80(19) .
C7 C4 C5 C6 -35.35(17) .
C4 C5 C6 C1 -0.90(18) .
C2 C1 C6 C5 -70.51(18) .
C7 C1 C6 C5 36.76(18) .
C2 C1 C7 C8 -62.6(2) .
C6 C1 C7 C8 -174.99(15) .
C2 C1 C7 C14 173.99(16) .
C6 C1 C7 C14 61.57(19) .
C2 C1 C7 C4 56.19(17) .
C6 C1 C7 C4 -56.23(16) .
C5 C4 C7 C8 173.56(14) .
C3 C4 C7 C8 62.18(19) .
C5 C4 C7 C14 -62.02(18) .
C3 C4 C7 C14 -173.40(15) .
C5 C4 C7 C1 55.29(15) .
C3 C4 C7 C1 -56.09(17) .
C14 C7 C8 C9 -89.5(2) .
C1 C7 C8 C9 143.56(18) .
C4 C7 C8 C9 38.6(2) .
C14 C7 C8 C13 87.2(2) .
C1 C7 C8 C13 -39.7(2) .
C4 C7 C8 C13 -144.67(18) .
C13 C8 C9 C10 -1.6(3) .
C7 C8 C9 C10 175.29(17) .
C8 C9 C10 C11 0.3(3) .
C9 C10 C11 C12 1.3(3) .
C10 C11 C12 C13 -1.6(3) .
C9 C8 C13 C12 1.3(3) .
C7 C8 C13 C12 -175.64(18) .
C11 C12 C13 C8 0.3(3) .
C8 C7 C14 C16 91.8(2) .
C1 C7 C14 C16 -140.84(17) .
C4 C7 C14 C16 -36.7(2) .
C8 C7 C14 C15 -84.85(19) .
C1 C7 C14 C15 42.5(2) .
C4 C7 C14 C15 146.65(17) .
C16 C14 C15 C16 0.5(3) 2_666
C7 C14 C15 C16 177.33(16) 2_666
C15 C14 C16 C15 -0.5(3) 2_666
C7 C14 C16 C15 -177.33(16) 2_666
