Facile synthesis of mixed O, S or Se bearing hexasubstituted benzenes and their potential as Cu(ii) ion probe.
Kumar, Abhishek; Yadav, Mantesh K.; Singh, Jagriti; Singh, Jai Deo; Butcher, Ray J.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 5627–5636; doi:10.1039/c9dt00465c

data_7049497
_publ_section_title
;
 Facile synthesis of mixed O, S or Se bearing hexasubstituted benzenes and
 their potential as Cu(ii) ion probe.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5627
_journal_page_last               5636
_journal_paper_doi               10.1039/c9dt00465c
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C48 H39 F3 Se6'
_chemical_formula_sum            'C48 H39 F3 Se6'
_chemical_formula_weight         1146.55
_chemical_name_systematic
;
Mixedhexabenzene
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-22 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                114.409(6)
_cell_angle_beta                 105.717(6)
_cell_angle_gamma                91.805(6)
_cell_formula_units_Z            2
_cell_length_a                   12.166(4)
_cell_length_b                   13.534(4)
_cell_length_c                   15.244(4)
_cell_measurement_reflns_used    1367
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.412
_cell_measurement_theta_min      2.224
_cell_volume                     2170.5(11)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker Apex 2'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.1330
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12745
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.544
_exptl_absorpt_coefficient_mu    5.104
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         8675
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0555P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1477
_refine_ls_wR_factor_ref         0.1822
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4240
_reflns_number_total             8675
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00465c2.cif
_cod_data_source_block           a136
_cod_depositor_comments
'Adding full bibliography for 7049496--7049497.cif.'
_cod_original_cell_volume        2170.7(11)
_cod_database_code               7049497
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              74020