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#$Date: 2022-05-04 01:31:19 +0300 (Wed, 04 May 2022) $
#$Revision: 274856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/48/7244884.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_7244884
loop_
_publ_author_name
'Deka, Poonam'
'Patir, Khemnath'
'Rawal, Isha'
'Ahmed, Shahnaz'
'Bora, Smiti Rani'
'Kalita, Dhruba Jyoti'
'Althubeiti, Khaled'
'Gogoi, Sonit Kumar'
'Sarma, Parishmita'
'Thakuria, Ranjit'
_publ_section_title
;
 Solid-State Fluorescence of A Quasi-Isostructural Polymorphic Biphenyl
 Based Michael Addition Product
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00425A
_journal_year                    2022
_chemical_formula_moiety         'C29 H32 O4'
_chemical_formula_sum            'C29 H32 O4'
_chemical_formula_weight         444.54
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-03-28 deposited with the CCDC.	2022-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                95.205(4)
_cell_angle_beta                 106.911(4)
_cell_angle_gamma                98.262(4)
_cell_formula_units_Z            2
_cell_length_a                   9.3146(7)
_cell_length_b                   11.4763(9)
_cell_length_c                   12.2711(9)
_cell_measurement_reflns_used    8320
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.32
_cell_volume                     1229.77(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.337
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          29.000
_exptl_crystal_size_mid          20.000
_exptl_crystal_size_min          13.000
_exptl_transmission_factor_max   0.358
_exptl_transmission_factor_min   0.164
_refine_diff_density_max         0.196
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5020
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0698P)²+0.1779P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1316
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3978
_reflns_number_total             5020
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00425a2.cif
_cod_data_source_block           BiPhDimedone-Form_II
_cod_database_code               7244884
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.209
_shelx_estimated_absorpt_t_max   0.428
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70061(14) 0.79835(11) 0.71227(10) 0.0389(3) Uani 1 1 d . . . . .
C2 C 0.83654(15) 0.86838(13) 0.71571(12) 0.0474(3) Uani 1 1 d . . . . .
H2 H 0.923107 0.870553 0.777816 0.057 Uiso 1 1 calc R U . . .
C3 C 0.84648(15) 0.93509(12) 0.62899(12) 0.0472(3) Uani 1 1 d . . . . .
H3 H 0.939457 0.981218 0.634077 0.057 Uiso 1 1 calc R U . . .
C4 C 0.72032(14) 0.93461(11) 0.53433(11) 0.0409(3) Uani 1 1 d . . . . .
C5 C 0.73166(15) 1.00649(12) 0.44148(12) 0.0448(3) Uani 1 1 d . . . . .
C6 C 0.82893(17) 1.11581(13) 0.46612(15) 0.0564(4) Uani 1 1 d . . . . .
H6 H 0.887187 1.144473 0.541785 0.068 Uiso 1 1 calc R U . . .
C7 C 0.8403(2) 1.18236(16) 0.37992(19) 0.0703(5) Uani 1 1 d . . . . .
H7 H 0.906808 1.254914 0.397854 0.084 Uiso 1 1 calc R U . . .
C8 C 0.7547(2) 1.14263(18) 0.26871(19) 0.0778(6) Uani 1 1 d . . . . .
H8 H 0.761757 1.188340 0.211037 0.093 Uiso 1 1 calc R U . . .
C9 C 0.6582(3) 1.03495(19) 0.24221(17) 0.0821(6) Uani 1 1 d . . . . .
H9 H 0.600219 1.007302 0.166278 0.099 Uiso 1 1 calc R U . . .
C10 C 0.6468(2) 0.96722(15) 0.32809(14) 0.0652(4) Uani 1 1 d . . . . .
H10 H 0.581092 0.894235 0.309175 0.078 Uiso 1 1 calc R U . . .
C11 C 0.58378(15) 0.86427(12) 0.53076(12) 0.0468(3) Uani 1 1 d . . . . .
H11 H 0.497213 0.861841 0.468581 0.056 Uiso 1 1 calc R U . . .
C12 C 0.57431(15) 0.79816(12) 0.61752(12) 0.0461(3) Uani 1 1 d . . . . .
H12 H 0.481276 0.752284 0.612675 0.055 Uiso 1 1 calc R U . . .
C13 C 0.68093(14) 0.73566(12) 0.81353(10) 0.0394(3) Uani 1 1 d . . . . .
C14 C 0.82858(15) 0.72800(12) 0.90579(11) 0.0444(3) Uani 1 1 d . . . . .
C15 C 0.84160(17) 0.76597(15) 1.02085(12) 0.0570(4) Uani 1 1 d . . . . .
C16 C 0.9876(2) 0.7715(2) 1.11638(14) 0.0842(6) Uani 1 1 d . . . . .
H16A H 0.976598 0.703259 1.156430 0.101 Uiso 1 1 calc R U . . .
H16B H 1.002559 0.842249 1.170855 0.101 Uiso 1 1 calc R U . . .
C17 C 1.12928(18) 0.77338(18) 1.07903(14) 0.0687(5) Uani 1 1 d . . . . .
C18 C 1.09259(17) 0.67699(16) 0.97648(15) 0.0637(4) Uani 1 1 d . . . . .
H18A H 1.175930 0.685970 0.943719 0.076 Uiso 1 1 calc R U . . .
H18B H 1.086734 0.600122 1.003513 0.076 Uiso 1 1 calc R U . . .
C19 C 0.94651(15) 0.67786(13) 0.88320(12) 0.0487(3) Uani 1 1 d . . . . .
C20 C 1.2611(2) 0.7481(3) 1.1772(2) 0.1150(10) Uani 1 1 d . . . . .
H20A H 1.280895 0.806603 1.243255 0.173 Uiso 1 1 calc R U . . .
H20B H 1.350816 0.751266 1.153243 0.173 Uiso 1 1 calc R U . . .
H20C H 1.234215 0.670420 1.196511 0.173 Uiso 1 1 calc R U . . .
C21 C 1.1779(2) 0.89437(18) 1.04558(17) 0.0802(5) Uani 1 1 d . . . . .
H21A H 1.095625 0.912171 0.985059 0.120 Uiso 1 1 calc R U . . .
H21B H 1.265273 0.892532 1.019449 0.120 Uiso 1 1 calc R U . . .
H21C H 1.203261 0.954476 1.111195 0.120 Uiso 1 1 calc R U . . .
C22 C 0.56545(14) 0.62028(11) 0.77964(10) 0.0389(3) Uani 1 1 d . . . . .
C23 C 0.45879(15) 0.59901(13) 0.83864(11) 0.0451(3) Uani 1 1 d . . . . .
C24 C 0.33591(18) 0.49074(15) 0.80402(13) 0.0581(4) Uani 1 1 d . . . . .
H24A H 0.245275 0.511624 0.818650 0.070 Uiso 1 1 calc R U . . .
H24B H 0.368925 0.431001 0.852077 0.070 Uiso 1 1 calc R U . . .
C25 C 0.29420(16) 0.43684(12) 0.67851(12) 0.0479(3) Uani 1 1 d . . . . .
C26 C 0.44182(16) 0.42331(12) 0.65271(12) 0.0478(3) Uani 1 1 d . . . . .
H26A H 0.479569 0.356745 0.687735 0.057 Uiso 1 1 calc R U . . .
H26B H 0.419182 0.403961 0.570178 0.057 Uiso 1 1 calc R U . . .
C27 C 0.56551(14) 0.53040(12) 0.69393(10) 0.0416(3) Uani 1 1 d . . . . .
C28 C 0.20999(18) 0.51744(16) 0.59989(16) 0.0647(4) Uani 1 1 d . . . . .
H28A H 0.182625 0.481390 0.521241 0.097 Uiso 1 1 calc R U . . .
H28B H 0.274994 0.593123 0.610139 0.097 Uiso 1 1 calc R U . . .
H28C H 0.119412 0.528468 0.618851 0.097 Uiso 1 1 calc R U . . .
C29 C 0.1909(2) 0.31556(15) 0.65715(16) 0.0695(5) Uani 1 1 d . . . . .
H29A H 0.094897 0.325672 0.667414 0.104 Uiso 1 1 calc R U . . .
H29B H 0.238598 0.266023 0.710605 0.104 Uiso 1 1 calc R U . . .
H29C H 0.174280 0.278780 0.580014 0.104 Uiso 1 1 calc R U . . .
H2A H 0.806(3) 0.590(2) 0.708(2) 0.130(9) Uiso 1 1 d . . . . .
H3A H 0.582(4) 0.731(3) 0.980(3) 0.153(11) Uiso 1 1 d . . . . .
H13 H 0.6334(15) 0.7893(12) 0.8487(11) 0.036(3) Uiso 1 1 d . . . . .
O1 O 0.72971(13) 0.79406(12) 1.05243(9) 0.0717(4) Uani 1 1 d . . . . .
O2 O 0.93930(12) 0.62721(10) 0.78339(10) 0.0606(3) Uani 1 1 d . . . . .
O3 O 0.46041(12) 0.66897(10) 0.92813(9) 0.0586(3) Uani 1 1 d . . . . .
O4 O 0.67220(11) 0.53380(9) 0.64732(8) 0.0533(3) Uani 1 1 d . . . . .
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
_geom_angle_publ_flag
C2 C1 C12 117.01(12) . . ?
C2 C1 C13 122.72(11) . . ?
C12 C1 C13 119.81(11) . . ?
C3 C2 C1 121.56(12) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 121.35(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C11 117.14(12) . . ?
C3 C4 C5 121.11(12) . . ?
C11 C4 C5 121.75(12) . . ?
C10 C5 C6 117.76(13) . . ?
C10 C5 C4 121.41(13) . . ?
C6 C5 C4 120.83(13) . . ?
C7 C6 C5 120.91(16) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C6 120.48(17) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 119.69(16) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C10 120.21(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C5 C10 C9 120.94(17) . . ?
C5 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C4 121.31(12) . . ?
C12 C11 H11 119.3 . . ?
C4 C11 H11 119.3 . . ?
C11 C12 C1 121.62(12) . . ?
C11 C12 H12 119.2 . . ?
C1 C12 H12 119.2 . . ?
C22 C13 C14 113.69(11) . . ?
C22 C13 C1 114.72(10) . . ?
C14 C13 C1 115.43(10) . . ?
C22 C13 H13 104.1(8) . . ?
C14 C13 H13 105.5(8) . . ?
C1 C13 H13 101.4(8) . . ?
C19 C14 C15 118.17(13) . . ?
C19 C14 C13 123.72(12) . . ?
C15 C14 C13 117.95(12) . . ?
O1 C15 C14 122.87(13) . . ?
O1 C15 C16 115.48(14) . . ?
C14 C15 C16 121.60(14) . . ?
C15 C16 C17 115.30(13) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 107.85(14) . . ?
C16 C17 C21 110.95(18) . . ?
C18 C17 C21 109.94(14) . . ?
C16 C17 C20 110.15(15) . . ?
C18 C17 C20 109.44(19) . . ?
C21 C17 C20 108.50(17) . . ?
C19 C18 C17 114.62(14) . . ?
C19 C18 H18A 108.6 . . ?
C17 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
O2 C19 C14 123.65(12) . . ?
O2 C19 C18 114.68(13) . . ?
C14 C19 C18 121.66(14) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 117.86(12) . . ?
C23 C22 C13 119.55(11) . . ?
C27 C22 C13 122.53(11) . . ?
O3 C23 C22 122.98(12) . . ?
O3 C23 C24 115.13(11) . . ?
C22 C23 C24 121.87(12) . . ?
C23 C24 C25 114.29(11) . . ?
C23 C24 H24A 108.7 . . ?
C25 C24 H24A 108.7 . . ?
C23 C24 H24B 108.7 . . ?
C25 C24 H24B 108.7 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 C26 107.67(12) . . ?
C24 C25 C28 110.53(13) . . ?
C26 C25 C28 109.86(12) . . ?
C24 C25 C29 110.27(12) . . ?
C26 C25 C29 110.05(12) . . ?
C28 C25 C29 108.45(13) . . ?
C27 C26 C25 115.00(11) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
O4 C27 C22 122.38(12) . . ?
O4 C27 C26 115.66(11) . . ?
C22 C27 C26 121.95(11) . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 O1 H3A 113.7(12) . . ?
C19 O2 H2A 118.5(11) . . ?
C23 O3 H3A 115.3(14) . . ?
C27 O4 H2A 117.4(11) . . ?
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
C1 C2 1.3860(18) . ?
C1 C12 1.3924(18) . ?
C1 C13 1.5336(17) . ?
C2 C3 1.3828(19) . ?
C2 H2 0.9300 . ?
C3 C4 1.3903(18) . ?
C3 H3 0.9300 . ?
C4 C11 1.3919(18) . ?
C4 C5 1.4850(18) . ?
C5 C10 1.381(2) . ?
C5 C6 1.390(2) . ?
C6 C7 1.379(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.362(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(2) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.3780(19) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C22 1.5211(18) . ?
C13 C14 1.5257(17) . ?
C13 H13 0.950(14) . ?
C14 C19 1.394(2) . ?
C14 C15 1.4042(19) . ?
C15 O1 1.2842(19) . ?
C15 C16 1.504(2) . ?
C16 C17 1.515(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.521(3) . ?
C17 C21 1.527(3) . ?
C17 C20 1.533(2) . ?
C18 C19 1.504(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O2 1.2862(18) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.3970(17) . ?
C22 C27 1.4049(18) . ?
C23 O3 1.2952(16) . ?
C23 C24 1.499(2) . ?
C24 C25 1.522(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.5234(19) . ?
C25 C28 1.527(2) . ?
C25 C29 1.528(2) . ?
C26 C27 1.4949(19) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O4 1.2806(15) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O1 H3A 1.44(3) . ?
O2 H2A 1.30(3) . ?
O3 H3A 1.21(3) . ?
O4 H2A 1.29(3) . ?
