#------------------------------------------------------------------------------
#$Date: 2021-10-23 08:09:19 +0300 (Sat, 23 Oct 2021) $
#$Revision: 270065 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/00/4020095.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_4020095
loop_
_publ_author_name
'Konosonoks, Armands'
'Wright, P. John'
'Tsao, Meng-Lin'
'Pika, Jana'
'Novak, Kevin'
'Mandel, Sarah M.'
'Krause Bauer, Jeanette A.'
'Bohne, Cornelia'
'Gudmundsdóttir, Anna D.'
_publ_section_title
;
 Photoenolization of 2-(2-Methyl Benzoyl) Benzoic Acid, Methyl Ester:
 Effect of E Photoenol Lifetime on the Photochemistry
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   7
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              2763
_journal_page_last               2770
_journal_paper_doi               10.1021/jo048055x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C32 H30 O6'
_chemical_formula_sum            'C32 H30 O6'
_chemical_formula_weight         510.56
_chemical_name_systematic
;
1,2-bis(2-methylphenyl)-1,2-bis(4-carbmethoxyphenyl)-
1,2-ethanediol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.374(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1964(7)
_cell_length_b                   14.2476(9)
_cell_length_c                   18.0359(11)
_cell_measurement_reflns_used    4208
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.45
_cell_measurement_theta_min      4.91
_cell_volume                     2619.4(3)
_computing_data_reduction
'Bruker SHELXTL v6.14 and Crystal Impact DIAMOND v2.1e (1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.8
_diffrn_measurement_device_type  'SMART6000 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7989
_diffrn_reflns_theta_max         67.75
_diffrn_reflns_theta_min         4.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0483
_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)+(0.0909P)²+0.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                1821
_reflns_number_total             2309
_reflns_threshold_expression     >2σ(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020095
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.15715(13) 0.52665(9) 0.20296(6) 0.0371(3) Uani 1 1 d . . .
H1 H 0.173(2) 0.4741(16) 0.1849(13) 0.056 Uiso 1 1 d . . .
O2 O 0.09237(15) 0.86200(9) 0.50565(7) 0.0537(4) Uani 1 1 d . . .
O3 O 0.20653(13) 0.92472(8) 0.41348(7) 0.0449(4) Uani 1 1 d . . .
C1 C 0.11540(19) 0.43118(11) 0.31358(9) 0.0352(4) Uani 1 1 d . . .
C2 C 0.2468(2) 0.42262(13) 0.33961(10) 0.0431(5) Uani 1 1 d . . .
C3 C 0.2790(2) 0.34401(15) 0.38339(11) 0.0548(6) Uani 1 1 d . . .
H3 H 0.3672 0.3370 0.4008 0.066 Uiso 1 1 calc R . .
C4 C 0.1892(3) 0.27680(14) 0.40225(11) 0.0583(6) Uani 1 1 d . . .
H4 H 0.2152 0.2250 0.4324 0.070 Uiso 1 1 calc R . .
C5 C 0.0618(2) 0.28515(14) 0.37716(10) 0.0519(6) Uani 1 1 d . . .
H5 H -0.0014 0.2390 0.3894 0.062 Uiso 1 1 calc R . .
C6 C 0.0263(2) 0.36167(12) 0.33383(10) 0.0415(5) Uani 1 1 d . . .
H6 H -0.0624 0.3672 0.3171 0.050 Uiso 1 1 calc R . .
C7 C 0.07422(17) 0.51692(11) 0.26551(9) 0.0322(4) Uani 1 1 d . . .
C8 C 0.09415(16) 0.60589(11) 0.31262(9) 0.0320(4) Uani 1 1 d . . .
C9 C 0.14712(18) 0.68724(12) 0.28168(9) 0.0376(4) Uani 1 1 d . . .
H9 H 0.1716 0.6873 0.2312 0.045 Uiso 1 1 calc R . .
C10 C 0.16418(18) 0.76755(12) 0.32396(10) 0.0380(4) Uani 1 1 d . . .
H10 H 0.2000 0.8222 0.3021 0.046 Uiso 1 1 calc R . .
C11 C 0.12946(17) 0.76909(11) 0.39794(9) 0.0358(4) Uani 1 1 d . . .
C12 C 0.07656(17) 0.68813(12) 0.42927(9) 0.0359(4) Uani 1 1 d . . .
H12 H 0.0519 0.6883 0.4797 0.043 Uiso 1 1 calc R . .
C13 C 0.06004(17) 0.60801(12) 0.38713(9) 0.0341(4) Uani 1 1 d . . .
H13 H 0.0248 0.5533 0.4092 0.041 Uiso 1 1 calc R . .
C14 C 0.13988(18) 0.85471(12) 0.44543(10) 0.0395(4) Uani 1 1 d . . .
C15 C 0.2130(2) 1.01077(13) 0.45654(12) 0.0529(6) Uani 1 1 d . . .
H15A H 0.2591 0.9988 0.5039 0.079 Uiso 1 1 calc R . .
H15B H 0.1239 1.0329 0.4659 0.079 Uiso 1 1 calc R . .
H15C H 0.2603 1.0588 0.4289 0.079 Uiso 1 1 calc R . .
C16 C 0.3547(2) 0.49240(16) 0.32520(12) 0.0553(6) Uani 1 1 d . . .
H16A H 0.4399 0.4641 0.3380 0.083 Uiso 1 1 calc R . .
H16B H 0.3419 0.5485 0.3556 0.083 Uiso 1 1 calc R . .
H16C H 0.3525 0.5099 0.2726 0.083 Uiso 1 1 calc R . .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-10-23T08:00:00+03:00
'Updated bibliographic information.'
