Coronene-Embedded ‘Super’ Coumarins
Parthasarathy, Venkatakrishnan; Kashyap, Nitisha; Chetti, Prabhakar; Chemical Communications  (2021) –; doi:10.1039/D1CC04976C

data_7129318
_publ_section_title
;
 Coronene-Embedded &#x2018;Super&#x2019; Coumarins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04976C
_journal_year                    2021
_chemical_formula_moiety         'C59 H52 O2, C7 H8'
_chemical_formula_sum            'C66 H60 O2'
_chemical_formula_weight         885.14
_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-2018/3
_audit_update_record
;
2021-08-07 deposited with the CCDC.	2021-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                96.26(4)
_cell_angle_beta                 108.02(4)
_cell_angle_gamma                105.66(4)
_cell_formula_units_Z            2
_cell_length_a                   11.778(9)
_cell_length_b                   13.919(12)
_cell_length_c                   16.801(15)
_cell_measurement_reflns_used    6160
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.83
_cell_volume                     2466(4)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       '\w and \f scan'
_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  0.1064
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            87820
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.609
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     726
_refine_ls_number_reflns         8677
_refine_ls_number_restraints     666
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1434
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+3.3660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2083
_refine_ls_wR_factor_ref         0.2752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4968
_reflns_number_total             8677
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04976c2.cif
_cod_data_source_block           shelx
_cod_database_code               7129318
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.986
_shelx_estimated_absorpt_t_max   0.990
_shelx_res_checksum              13500
_shelx_hkl_checksum              3342