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_7049496
_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         'C30 H27 Br1.10 Cl1.90 Se3'
_chemical_formula_sum            'C30 H27 Br1.09 Cl1.91 Se3'
_chemical_formula_weight         779.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-03-05 deposited with the CCDC.    2019-03-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.970(6)
_cell_length_b                   13.690(8)
_cell_length_c                   14.857(9)
_cell_measurement_reflns_used    3412
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.756
_cell_measurement_theta_min      2.423
_cell_volume                     3248(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_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  0.0983
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36785
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.231
_diffrn_reflns_theta_min         1.872
_exptl_absorpt_coefficient_mu    4.917
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_description       prism
_exptl_crystal_F_000             1519
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4138
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+6.2259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2786
_reflns_number_total             4138
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00465c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7049496--7049497.cif.'
_cod_database_code               7049496
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              70687
_shelx_fab_checksum              54753