#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/23/7052372.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_7052372
loop_
_publ_author_name
'Gautrot, Julien E.'
'Hodge, Philip'
'Cupertino, Domenico'
'Helliwell, Madeleine'
_publ_section_title
;
 Experimental evidence for carbonyl?? electron cloud interactions
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1801
_journal_paper_doi               10.1039/b608628d
_journal_volume                  30
_journal_year                    2006
_chemical_formula_sum            'C26 H14 Br2 O2'
_chemical_formula_weight         518.19
_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                102.163(2)
_cell_angle_beta                 91.168(2)
_cell_angle_gamma                103.455(2)
_cell_formula_units_Z            2
_cell_length_a                   5.8760(7)
_cell_length_b                   9.9959(12)
_cell_length_c                   17.790(2)
_cell_measurement_reflns_used    1600
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.67
_cell_volume                     990.8(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5802
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    4.113
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0382
_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)+(0.0398P)²+0.3237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                3131
_reflns_number_total             3963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b608628d.txt
_cod_data_source_block           c:\s1500\work\s1500abs
_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_original_sg_symbol_H-M      P-1
_cod_database_code               7052372
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
Br1 Br 1.69145(6) 1.12063(4) 0.20173(2) 0.01905(12) Uani 1 1 d . . .
Br2 Br -0.25470(6) 0.08921(4) 0.47058(2) 0.02177(12) Uani 1 1 d . . .
O1 O 0.9901(5) 0.5617(3) 0.12877(16) 0.0239(6) Uani 1 1 d . . .
O2 O 0.1483(5) 0.3294(3) 0.21273(17) 0.0261(7) Uani 1 1 d . . .
C1 C 1.4384(6) 0.9807(4) 0.2240(2) 0.0154(8) Uani 1 1 d . . .
C2 C 1.2157(6) 0.9602(4) 0.1888(2) 0.0181(8) Uani 1 1 d . . .
H2 H 1.1889 1.0148 0.1533 0.022 Uiso 1 1 calc R . .
C3 C 1.0342(6) 0.8589(4) 0.2065(2) 0.0179(8) Uani 1 1 d . . .
H3 H 0.8814 0.8437 0.1827 0.021 Uiso 1 1 calc R . .
C4 C 1.0716(6) 0.7783(4) 0.2589(2) 0.0141(8) Uani 1 1 d . . .
C5 C 1.2934(6) 0.8031(4) 0.2944(2) 0.0155(8) Uani 1 1 d . . .
H5 H 1.3201 0.7509 0.3311 0.019 Uiso 1 1 calc R . .
C6 C 1.4778(6) 0.9041(4) 0.2765(2) 0.0165(8) Uani 1 1 d . . .
H6 H 1.6305 0.9201 0.3005 0.020 Uiso 1 1 calc R . .
C7 C 0.8714(6) 0.6745(4) 0.2807(2) 0.0134(7) Uani 1 1 d . . .
C8 C 0.8207(6) 0.6965(4) 0.3580(2) 0.0163(8) Uani 1 1 d . . .
H8 H 0.9134 0.7754 0.3940 0.020 Uiso 1 1 calc R . .
C9 C 0.6382(6) 0.6056(4) 0.3833(2) 0.0149(8) Uani 1 1 d . . .
H9 H 0.6137 0.6198 0.4368 0.018 Uiso 1 1 calc R . .
C10 C 0.4896(6) 0.4934(4) 0.3313(2) 0.0140(8) Uani 1 1 d . . .
C11 C 0.5276(6) 0.4758(4) 0.2526(2) 0.0121(7) Uani 1 1 d . . .
C12 C 0.3440(6) 0.3775(4) 0.1941(2) 0.0186(8) Uani 1 1 d . . .
C13 C 0.4020(6) 0.3457(4) 0.1131(2) 0.0160(8) Uani 1 1 d . . .
C14 C 0.2387(7) 0.2482(4) 0.0585(2) 0.0239(9) Uani 1 1 d . . .
H14 H 0.0895 0.2061 0.0735 0.029 Uiso 1 1 calc R . .
C15 C 0.2920(8) 0.2125(5) -0.0173(3) 0.0295(10) Uani 1 1 d . . .
H15 H 0.1810 0.1446 -0.0540 0.035 Uiso 1 1 calc R . .
C16 C 0.5086(8) 0.2761(5) -0.0395(2) 0.0294(10) Uani 1 1 d . . .
H16 H 0.5448 0.2520 -0.0917 0.035 Uiso 1 1 calc R . .
C17 C 0.6716(7) 0.3740(4) 0.0136(2) 0.0228(9) Uani 1 1 d . . .
H17 H 0.8195 0.4170 -0.0019 0.027 Uiso 1 1 calc R . .
C18 C 0.6178(7) 0.4095(4) 0.0901(2) 0.0168(8) Uani 1 1 d . . .
C19 C 0.7947(6) 0.5162(4) 0.1472(2) 0.0153(8) Uani 1 1 d . . .
C20 C 0.7267(6) 0.5599(4) 0.2278(2) 0.0136(7) Uani 1 1 d . . .
C21 C 0.3043(6) 0.3944(4) 0.3630(2) 0.0138(8) Uani 1 1 d . . .
C22 C 0.1147(7) 0.4384(4) 0.3971(2) 0.0205(9) Uani 1 1 d . . .
H22 H 0.1003 0.5318 0.3992 0.025 Uiso 1 1 calc R . .
C23 C -0.0528(6) 0.3470(4) 0.4280(2) 0.0201(8) Uani 1 1 d . . .
H23 H -0.1839 0.3766 0.4500 0.024 Uiso 1 1 calc R . .
C24 C -0.0276(6) 0.2133(4) 0.4265(2) 0.0153(8) Uani 1 1 d . . .
C25 C 0.1611(6) 0.1676(4) 0.3940(2) 0.0184(8) Uani 1 1 d . . .
H25 H 0.1773 0.0750 0.3934 0.022 Uiso 1 1 calc R . .
C26 C 0.3249(6) 0.2593(4) 0.3627(2) 0.0178(8) Uani 1 1 d . . .
H26 H 0.4550 0.2289 0.3405 0.021 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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.0(3) . . ?
C6 C1 Br1 119.2(3) . . ?
C2 C1 Br1 119.8(3) . . ?
C3 C2 C1 118.7(3) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 121.1(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 C7 120.3(3) . . ?
C3 C4 C7 120.5(3) . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 119.8(3) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C8 C7 C20 118.4(3) . . ?
C8 C7 C4 117.5(3) . . ?
C20 C7 C4 124.1(3) . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C8 C9 C10 120.8(4) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 118.5(3) . . ?
C9 C10 C21 118.1(3) . . ?
C11 C10 C21 123.4(3) . . ?
C10 C11 C20 120.4(3) . . ?
C10 C11 C12 119.7(3) . . ?
C20 C11 C12 119.6(3) . . ?
O2 C12 C13 120.9(4) . . ?
O2 C12 C11 120.6(4) . . ?
C13 C12 C11 118.4(3) . . ?
C18 C13 C14 119.3(4) . . ?
C18 C13 C12 121.4(3) . . ?
C14 C13 C12 119.3(3) . . ?
C15 C14 C13 120.5(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 119.7(4) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 119.6(4) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C13 C18 C17 120.3(4) . . ?
C13 C18 C19 120.4(3) . . ?
C17 C18 C19 119.3(3) . . ?
O1 C19 C18 120.2(4) . . ?
O1 C19 C20 121.5(3) . . ?
C18 C19 C20 118.3(3) . . ?
C7 C20 C11 119.9(3) . . ?
C7 C20 C19 120.8(3) . . ?
C11 C20 C19 119.0(3) . . ?
C26 C21 C22 118.5(3) . . ?
C26 C21 C10 120.4(3) . . ?
C22 C21 C10 121.0(3) . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 Br2 119.3(3) . . ?
C25 C24 Br2 119.5(3) . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25 120.7 . . ?
C24 C25 H25 120.7 . . ?
C25 C26 C21 121.6(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
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
Br1 C1 1.901(3) . ?
Br2 C24 1.902(3) . ?
O1 C19 1.211(4) . ?
O2 C12 1.220(4) . ?
C1 C6 1.374(5) . ?
C1 C2 1.390(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 C7 1.494(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.396(5) . ?
C7 C20 1.407(5) . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.404(5) . ?
C10 C21 1.496(5) . ?
C11 C20 1.411(5) . ?
C11 C12 1.497(5) . ?
C12 C13 1.474(5) . ?
C13 C18 1.392(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.380(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.394(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.495(5) . ?
C19 C20 1.499(5) . ?
C21 C26 1.383(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.386(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(5) . ?
C25 C26 1.380(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(6) . . . . ?
Br1 C1 C2 C3 -179.4(3) . . . . ?
C1 C2 C3 C4 0.2(6) . . . . ?
C2 C3 C4 C5 1.3(6) . . . . ?
C2 C3 C4 C7 176.7(4) . . . . ?
C3 C4 C5 C6 -1.8(6) . . . . ?
C7 C4 C5 C6 -177.2(3) . . . . ?
C2 C1 C6 C5 0.7(6) . . . . ?
Br1 C1 C6 C5 178.9(3) . . . . ?
C4 C5 C6 C1 0.8(6) . . . . ?
C5 C4 C7 C8 57.2(5) . . . . ?
C3 C4 C7 C8 -118.2(4) . . . . ?
C5 C4 C7 C20 -125.3(4) . . . . ?
C3 C4 C7 C20 59.4(5) . . . . ?
C20 C7 C8 C9 2.3(5) . . . . ?
C4 C7 C8 C9 180.0(3) . . . . ?
C7 C8 C9 C10 -3.9(5) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C8 C9 C10 C21 176.6(3) . . . . ?
C9 C10 C11 C20 6.9(5) . . . . ?
C21 C10 C11 C20 -170.3(3) . . . . ?
C9 C10 C11 C12 -166.9(3) . . . . ?
C21 C10 C11 C12 15.9(5) . . . . ?
C10 C11 C12 O2 11.3(5) . . . . ?
C20 C11 C12 O2 -162.6(3) . . . . ?
C10 C11 C12 C13 -171.4(3) . . . . ?
C20 C11 C12 C13 14.7(5) . . . . ?
O2 C12 C13 C18 174.4(4) . . . . ?
C11 C12 C13 C18 -2.9(5) . . . . ?
O2 C12 C13 C14 -6.5(6) . . . . ?
C11 C12 C13 C14 176.3(3) . . . . ?
C18 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C15 -177.6(4) . . . . ?
C13 C14 C15 C16 -1.2(7) . . . . ?
C14 C15 C16 C17 0.4(7) . . . . ?
C15 C16 C17 C18 -0.1(7) . . . . ?
C14 C13 C18 C17 -1.3(6) . . . . ?
C12 C13 C18 C17 177.8(4) . . . . ?
C14 C13 C18 C19 179.0(3) . . . . ?
C12 C13 C18 C19 -1.9(5) . . . . ?
C16 C17 C18 C13 0.6(6) . . . . ?
C16 C17 C18 C19 -179.7(4) . . . . ?
C13 C18 C19 O1 173.0(3) . . . . ?
C17 C18 C19 O1 -6.7(6) . . . . ?
C13 C18 C19 C20 -4.4(5) . . . . ?
C17 C18 C19 C20 175.9(3) . . . . ?
C8 C7 C20 C11 3.9(5) . . . . ?
C4 C7 C20 C11 -173.6(3) . . . . ?
C8 C7 C20 C19 -169.6(3) . . . . ?
C4 C7 C20 C19 12.9(5) . . . . ?
C10 C11 C20 C7 -8.6(5) . . . . ?
C12 C11 C20 C7 165.3(3) . . . . ?
C10 C11 C20 C19 165.1(3) . . . . ?
C12 C11 C20 C19 -21.1(5) . . . . ?
O1 C19 C20 C7 12.2(5) . . . . ?
C18 C19 C20 C7 -170.4(3) . . . . ?
O1 C19 C20 C11 -161.3(3) . . . . ?
C18 C19 C20 C11 16.1(5) . . . . ?
C9 C10 C21 C26 -107.7(4) . . . . ?
C11 C10 C21 C26 69.5(5) . . . . ?
C9 C10 C21 C22 68.6(5) . . . . ?
C11 C10 C21 C22 -114.2(4) . . . . ?
C26 C21 C22 C23 -1.9(6) . . . . ?
C10 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 1.6(6) . . . . ?
C22 C23 C24 C25 -0.6(6) . . . . ?
C22 C23 C24 Br2 178.9(3) . . . . ?
C23 C24 C25 C26 -0.1(6) . . . . ?
Br2 C24 C25 C26 -179.6(3) . . . . ?
C24 C25 C26 C21 -0.2(6) . . . . ?
C22 C21 C26 C25 1.2(6) . . . . ?
C10 C21 C26 C25 177.6(4) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21141692
