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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/7/24/48/7244885.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_7244885
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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 95.321(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3281(6)
_cell_length_b                   21.6191(15)
_cell_length_c                   12.2447(9)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.24
_cell_measurement_theta_min      2.19
_cell_volume                     2458.7(3)
_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 0.999
_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  0.0458
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34223
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.624
_diffrn_reflns_theta_min         1.918
_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            yellow
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_exptl_transmission_factor_max   0.986
_exptl_transmission_factor_min   0.981
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.065(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   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5119
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0586
_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)+(0.0737P)²+0.5564P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3958
_reflns_number_total             5119
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00425a2.cif
_cod_data_source_block           BiPhDimedone_Form_I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7244885
_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   0.982
_shelx_estimated_absorpt_t_max   0.987
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_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 0.42216(17) 0.60431(7) 0.78602(13) 0.0449(4) Uani 1 1 d . . . . .
C2 C 0.3028(2) 0.60850(9) 0.84382(18) 0.0684(6) Uani 1 1 d . . . . .
H2 H 0.254568 0.646084 0.845935 0.082 Uiso 1 1 calc R U . . .
C3 C 0.2528(2) 0.55829(9) 0.89869(18) 0.0703(6) Uani 1 1 d . . . . .
H3 H 0.170890 0.562827 0.935786 0.084 Uiso 1 1 calc R U . . .
C4 C 0.32073(18) 0.50161(8) 0.90020(13) 0.0478(4) Uani 1 1 d . . . . .
C5 C 0.26689(19) 0.44756(8) 0.95916(14) 0.0510(4) Uani 1 1 d . . . . .
C6 C 0.1824(2) 0.45454(10) 1.04544(17) 0.0673(5) Uani 1 1 d . . . . .
H6 H 0.157559 0.494028 1.067202 0.081 Uiso 1 1 calc R U . . .
C7 C 0.1344(3) 0.40342(13) 1.09986(18) 0.0789(7) Uani 1 1 d . . . . .
H7 H 0.078996 0.409132 1.158399 0.095 Uiso 1 1 calc R U . . .
C8 C 0.1668(3) 0.34552(12) 1.0693(2) 0.0816(7) Uani 1 1 d . . . . .
H8 H 0.132664 0.311446 1.105302 0.098 Uiso 1 1 calc R U . . .
C9 C 0.2501(3) 0.33777(11) 0.9849(2) 0.0865(7) Uani 1 1 d . . . . .
H9 H 0.274200 0.298025 0.964041 0.104 Uiso 1 1 calc R U . . .
C10 C 0.2993(3) 0.38793(9) 0.92982(18) 0.0676(5) Uani 1 1 d . . . . .
H10 H 0.355271 0.381464 0.871858 0.081 Uiso 1 1 calc R U . . .
C11 C 0.4421(2) 0.49822(8) 0.84488(16) 0.0590(5) Uani 1 1 d . . . . .
H11 H 0.492620 0.461135 0.845204 0.071 Uiso 1 1 calc R U . . .
C12 C 0.49097(19) 0.54785(9) 0.78917(17) 0.0581(5) Uani 1 1 d . . . . .
H12 H 0.573155 0.543240 0.752362 0.070 Uiso 1 1 calc R U . . .
C13 C 0.48695(16) 0.66015(7) 0.73177(13) 0.0429(4) Uani 1 1 d . . . . .
H13 H 0.560242 0.675500 0.787746 0.051 Uiso 1 1 calc R U . . .
C14 C 0.38641(16) 0.71497(7) 0.70922(13) 0.0427(4) Uani 1 1 d . . . . .
C15 C 0.43848(18) 0.77460(8) 0.73883(16) 0.0538(4) Uani 1 1 d . . . . .
C16 C 0.3429(2) 0.83027(9) 0.7236(2) 0.0684(6) Uani 1 1 d . . . . .
H16A H 0.360058 0.850078 0.654961 0.082 Uiso 1 1 calc R U . . .
H16B H 0.370029 0.859402 0.782164 0.082 Uiso 1 1 calc R U . . .
C17 C 0.18387(19) 0.81710(8) 0.72263(14) 0.0497(4) Uani 1 1 d . . . . .
C18 C 0.14871(19) 0.76479(9) 0.64212(16) 0.0560(5) Uani 1 1 d . . . . .
H18A H 0.051573 0.750578 0.649978 0.067 Uiso 1 1 calc R U . . .
H18B H 0.150470 0.780768 0.568229 0.067 Uiso 1 1 calc R U . . .
C19 C 0.24892(17) 0.71057(7) 0.65595(13) 0.0444(4) Uani 1 1 d . . . . .
C20 C 0.0978(2) 0.87492(9) 0.68683(18) 0.0692(6) Uani 1 1 d . . . . .
H20A H 0.124894 0.908275 0.736244 0.104 Uiso 1 1 calc R U . . .
H20B H -0.003139 0.866616 0.687830 0.104 Uiso 1 1 calc R U . . .
H20C H 0.117664 0.886198 0.613905 0.104 Uiso 1 1 calc R U . . .
C21 C 0.1458(3) 0.79868(12) 0.83617(19) 0.0866(8) Uani 1 1 d . . . . .
H21A H 0.202008 0.763371 0.861191 0.130 Uiso 1 1 calc R U . . .
H21B H 0.045319 0.788528 0.833023 0.130 Uiso 1 1 calc R U . . .
H21C H 0.166046 0.832501 0.886025 0.130 Uiso 1 1 calc R U . . .
C22 C 0.57185(16) 0.64377(7) 0.63536(13) 0.0428(4) Uani 1 1 d . . . . .
C23 C 0.70570(17) 0.66987(7) 0.62591(14) 0.0473(4) Uani 1 1 d . . . . .
C24 C 0.79811(19) 0.65141(9) 0.53764(17) 0.0591(5) Uani 1 1 d . . . . .
H24A H 0.898353 0.653957 0.566481 0.071 Uiso 1 1 calc R U . . .
H24B H 0.783308 0.680682 0.477615 0.071 Uiso 1 1 calc R U . . .
C25 C 0.76807(18) 0.58661(8) 0.49328(15) 0.0527(4) Uani 1 1 d . . . . .
C26 C 0.60573(18) 0.58190(8) 0.46400(14) 0.0517(4) Uani 1 1 d . . . . .
H26A H 0.580950 0.605448 0.397485 0.062 Uiso 1 1 calc R U . . .
H26B H 0.581765 0.538985 0.448034 0.062 Uiso 1 1 calc R U . . .
C27 C 0.51471(17) 0.60426(7) 0.55016(13) 0.0439(4) Uani 1 1 d . . . . .
C28 C 0.8197(2) 0.53827(9) 0.57942(18) 0.0655(5) Uani 1 1 d . . . . .
H28A H 0.921908 0.541925 0.596128 0.098 Uiso 1 1 calc R U . . .
H28B H 0.796985 0.497624 0.551323 0.098 Uiso 1 1 calc R U . . .
H28C H 0.772455 0.544924 0.644832 0.098 Uiso 1 1 calc R U . . .
C29 C 0.8453(2) 0.57623(12) 0.3906(2) 0.0780(6) Uani 1 1 d . . . . .
H29A H 0.813201 0.606328 0.336114 0.117 Uiso 1 1 calc R U . . .
H29B H 0.824132 0.535448 0.362597 0.117 Uiso 1 1 calc R U . . .
H29C H 0.947247 0.580367 0.408450 0.117 Uiso 1 1 calc R U . . .
H2A H 0.270(4) 0.6276(17) 0.596(3) 0.151(13) Uiso 1 1 d . . . . .
H3A H 0.677(4) 0.7387(16) 0.734(3) 0.154(13) Uiso 1 1 d . . . . .
O1 O 0.56882(14) 0.78433(6) 0.77526(14) 0.0722(4) Uani 1 1 d . . . . .
O2 O 0.19591(13) 0.65987(6) 0.61299(11) 0.0567(3) Uani 1 1 d . . . . .
O3 O 0.76054(13) 0.71367(6) 0.69033(12) 0.0596(4) Uani 1 1 d . . . . .
O4 O 0.38469(12) 0.58661(6) 0.54163(10) 0.0552(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 116.16(16) . . ?
C2 C1 C13 122.85(15) . . ?
C12 C1 C13 120.64(15) . . ?
C1 C2 C3 121.59(17) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 H2 119.2 . . ?
C4 C3 C2 122.04(18) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C11 C4 C3 116.05(16) . . ?
C11 C4 C5 121.92(16) . . ?
C3 C4 C5 122.02(16) . . ?
C10 C5 C6 117.06(18) . . ?
C10 C5 C4 121.11(17) . . ?
C6 C5 C4 121.83(17) . . ?
C5 C6 C7 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 121.0(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 118.9(2) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C8 C9 C10 121.0(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C9 C10 C5 121.1(2) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C12 C11 C4 122.04(16) . . ?
C12 C11 H11 119.0 . . ?
C4 C11 H11 119.0 . . ?
C11 C12 C1 122.08(16) . . ?
C11 C12 H12 119.0 . . ?
C1 C12 H12 119.0 . . ?
C14 C13 C22 113.37(13) . . ?
C14 C13 C1 115.61(13) . . ?
C22 C13 C1 114.08(13) . . ?
C14 C13 H13 104.0 . . ?
C22 C13 H13 104.0 . . ?
C1 C13 H13 104.0 . . ?
C19 C14 C15 117.64(15) . . ?
C19 C14 C13 124.04(13) . . ?
C15 C14 C13 118.22(14) . . ?
O1 C15 C14 122.35(16) . . ?
O1 C15 C16 116.66(15) . . ?
C14 C15 C16 120.94(15) . . ?
C15 C16 C17 114.98(15) . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
C17 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 C18 107.41(15) . . ?
C16 C17 C21 110.79(19) . . ?
C18 C17 C21 110.16(17) . . ?
C16 C17 C20 109.74(16) . . ?
C18 C17 C20 110.34(16) . . ?
C21 C17 C20 108.41(16) . . ?
C19 C18 C17 114.50(15) . . ?
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 123.43(15) . . ?
O2 C19 C18 113.93(14) . . ?
C14 C19 C18 122.63(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 117.75(15) . . ?
C23 C22 C13 120.51(14) . . ?
C27 C22 C13 121.66(13) . . ?
O3 C23 C22 123.41(16) . . ?
O3 C23 C24 114.18(15) . . ?
C22 C23 C24 122.38(15) . . ?
C23 C24 C25 113.84(14) . . ?
C23 C24 H24A 108.8 . . ?
C25 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
C25 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C29 110.21(16) . . ?
C24 C25 C26 106.95(14) . . ?
C29 C25 C26 109.34(16) . . ?
C24 C25 C28 110.34(16) . . ?
C29 C25 C28 109.01(16) . . ?
C26 C25 C28 110.98(15) . . ?
C27 C26 C25 115.38(14) . . ?
C27 C26 H26A 108.4 . . ?
C25 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
O4 C27 C22 122.38(15) . . ?
O4 C27 C26 116.53(14) . . ?
C22 C27 C26 121.08(14) . . ?
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 . . ?
C19 O2 H2A 115(2) . . ?
C23 O3 H3A 112.7(18) . . ?
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 1.377(3) . ?
C1 C12 1.378(2) . ?
C1 C13 1.529(2) . ?
C2 C3 1.380(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9300 . ?
C4 C11 1.374(2) . ?
C4 C5 1.485(2) . ?
C5 C10 1.379(3) . ?
C5 C6 1.384(3) . ?
C6 C7 1.386(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.349(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.359(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.521(2) . ?
C13 C22 1.523(2) . ?
C13 H13 0.9800 . ?
C14 C19 1.387(2) . ?
C14 C15 1.413(2) . ?
C15 O1 1.273(2) . ?
C15 C16 1.499(3) . ?
C16 C17 1.509(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.516(2) . ?
C17 C21 1.520(3) . ?
C17 C20 1.528(3) . ?
C18 C19 1.499(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O2 1.2940(19) . ?
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 1.385(2) . ?
C22 C27 1.414(2) . ?
C23 O3 1.306(2) . ?
C23 C24 1.498(3) . ?
C24 C25 1.519(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C29 1.522(3) . ?
C25 C26 1.527(2) . ?
C25 C28 1.530(3) . ?
C26 C27 1.495(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O4 1.2665(19) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
O2 H2A 1.02(4) . ?
O3 H3A 1.12(4) . ?
