Solid-State Fluorescence of A Quasi-Isostructural Polymorphic Biphenyl Based Michael Addition Product
Deka, Poonam; Patir, Khemnath; Rawal, Isha; Ahmed, Shahnaz; Bora, Smiti Rani; Kalita, Dhruba Jyoti; Althubeiti, Khaled; Gogoi, Sonit Kumar; Sarma, Parishmita; Thakuria, Ranjit; CrystEngComm  (2022) –; doi:10.1039/D2CE00425A

data_7244884
_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       '\f and \w 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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0698P)^2^+0.1779P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.209
_shelx_estimated_absorpt_t_max   0.428
_exptl_absorpt_special_details   'Sheldrick,G.M.,2015,University of gottingen'
_shelx_res_checksum              61496
_shelx_hkl_checksum              54856