#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/50/1505069.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_1505069
loop_
_publ_author_name
'Sun, Duoli'
'Rosokha, Sergiy V.'
'Kochi, Jay K.'
_publ_section_title
;
 Reversible interchange of charge-transfer versus electron-transfer states
 in organic electron transfer via cross-exchanges between diamagnetic
 (donor/acceptor) dyads.
;
_journal_issue                   24
_journal_name_full               'The journal of physical chemistry. B'
_journal_page_first              6655
_journal_page_last               6666
_journal_paper_doi               10.1021/jp068994o
_journal_volume                  111
_journal_year                    2007
_chemical_formula_moiety         'C8 H6 O4'
_chemical_formula_sum            'C8 H6 O4'
_chemical_formula_weight         166.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.582(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.5845(15)
_cell_length_b                   5.2356(12)
_cell_length_c                   9.990(2)
_cell_measurement_reflns_used    2760
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      3.55
_cell_volume                     342.76(13)
_computing_cell_refinement       'SAINT V6.28 (BrukerAXS, 1997-2001)'
_computing_data_collection       'SMART V5.630 (BrukerAXS, 1997-2001)'
_computing_data_reduction        'SAINT & SADABS V2.06 (Sheldrick, 2000)'
_computing_molecular_graphics    'XP V5.06 (BrukerAXS, 1997-99)'
_computing_publication_material  'SHELXL-93, XCIF V5.05 (BrukerAXS, 1997-99)'
_computing_structure_refinement  'SHELXTL v. 6.12 (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL v. 6.12 (Sheldrick, 2001)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method
;
ω-scan, frame range 0.3 deg, hemisphere
;
_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  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4484
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             172
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0425
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0761P)²+0.0788P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                926
_reflns_number_total             1030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp068994osi20061228_020536.cif
_cod_data_source_block           sun18
_cod_original_cell_volume        342.77(14)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1505069
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.72222(16) 0.0439(2) 0.61105(11) 0.0280(3) Uani 1 1 d .
H1A H 0.7093 -0.1444 0.6076 0.034 Uiso 1 1 calc R
H1B H 0.6167 0.1125 0.6655 0.034 Uiso 1 1 calc R
C2 C 0.97451(14) 0.32079(19) 0.59393(10) 0.0204(2) Uani 1 1 d .
C3 C 0.83860(14) 0.34170(19) 0.47956(10) 0.0206(2) Uani 1 1 d .
C4 C 0.85691(15) 0.5216(2) 0.37985(10) 0.0222(2) Uani 1 1 d .
H4 H 0.7636 0.5356 0.3015 0.027 Uiso 1 1 calc R
O1 O 0.69627(12) 0.14811(16) 0.47792(8) 0.0276(2) Uani 1 1 d .
O2 O 0.92174(12) 0.11518(16) 0.66966(8) 0.0263(2) Uani 1 1 d .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0271(5) 0.0316(6) 0.0248(5) 0.0037(4) -0.0003(4) -0.0098(4)
C2 0.0215(4) 0.0200(5) 0.0194(5) 0.0009(3) 0.0010(3) -0.0014(3)
C3 0.0193(4) 0.0212(5) 0.0208(5) -0.0018(3) -0.0002(3) -0.0038(3)
C4 0.0220(5) 0.0235(5) 0.0202(4) 0.0005(3) -0.0027(3) -0.0029(3)
O1 0.0270(4) 0.0294(5) 0.0252(4) 0.0032(3) -0.0036(3) -0.0120(3)
O2 0.0268(4) 0.0262(4) 0.0250(4) 0.0061(3) -0.0023(3) -0.0073(3)
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'
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
O1 C1 O2 107.57(8) . .
O1 C1 H1A 110.2 . .
O2 C1 H1A 110.2 . .
O1 C1 H1B 110.2 . .
O2 C1 H1B 110.2 . .
H1A C1 H1B 108.5 . .
O2 C2 C3 109.70(8) . .
O2 C2 C4 126.88(9) . 3_766
C3 C2 C4 123.32(9) . 3_766
O1 C3 C4 126.71(9) . .
O1 C3 C2 109.59(9) . .
C4 C3 C2 123.55(9) . .
C3 C4 C2 113.13(9) . 3_766
C3 C4 H4 123.4 . .
C2 C4 H4 123.4 3_766 .
C3 O1 C1 104.43(8) . .
C2 O2 C1 104.39(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.4323(13) .
C1 O2 1.4346(13) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 O2 1.3795(12) .
C2 C3 1.3854(13) .
C2 C4 1.3877(13) 3_766
C3 O1 1.3795(12) .
C3 C4 1.3846(14) .
C4 C2 1.3876(13) 3_766
C4 H4 0.9500 .
