Study of halogen substitution effects on the structural and electronic properties of overcrowded alkene rotors
Maliha, Sunjida Reza; Datta, Saptarshi; Badiganti, Jahnavi; Rajamoni, Jagan; Szatkowski, Lukasz; Xu, Jinjia; New Journal of Chemistry 49 (2025) 20558–20566; doi:10.1039/D5NJ03468J

data_7064104
_publ_section_title
;
 Study of halogen substitution effects on the structural and electronic
 properties of overcrowded alkene rotors
;
_journal_issue                   47
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20558
_journal_page_last               20566
_journal_paper_doi               10.1039/D5NJ03468J
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C26 H12 Br4'
_chemical_formula_sum            'C26 H12 Br4'
_chemical_formula_weight         644.00
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2024-07-25
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-07-09 deposited with the CCDC.	2025-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9215(5)
_cell_length_b                   19.7974(8)
_cell_length_c                   7.6260(3)
_cell_measurement_reflns_used    4779
_cell_measurement_temperature    301.0
_cell_measurement_theta_max      26.416
_cell_measurement_theta_min      2.926
_cell_volume                     2101.80(14)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      301.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II Diffractometer'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0654
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            26880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.996
_diffrn_reflns_theta_min         2.057
_exptl_absorpt_coefficient_mu    7.671
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1063 before and 0.0570 after correction. The Ratio of minimum to maximum transmission is 0.8099. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.035
_exptl_crystal_description       needle
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2299
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0143P)^2^+3.7430P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0575
_refine_ls_wR_factor_ref         0.0663
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1717
_reflns_number_total             2299
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5nj03468j2.cif
_cod_data_source_block           sd_br4_a
_cod_depositor_comments
'Adding full bibliography for 7064103--7064104.cif.'
_cod_database_code               7064104
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.803
_shelx_estimated_absorpt_t_min   0.545
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1), C13(H13), C12(H12), C4(H4), C10(H10)
;
_shelx_res_checksum              33520
_olex2_submission_special_instructions 'No special instructions were received'