Extremely stable system of 1-haloselanyl-anthraquinones: experimental and theoretical investigations.
Ogawa, Naoki; Suzuki, Nobuhiro; Katsura, Yoshifumi; Minoura, Mao; Nakanishi, Waro; Hayashi, Satoko; Dalton transactions (Cambridge, England : 2003) 53 (2024) 10099–10112; doi:10.1039/d4dt00760c

data_7716187
_publ_section_title
;
 Extremely stable system of 1-haloselanyl-anthraquinones: experimental and
 theoretical investigations.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10099
_journal_page_last               10112
_journal_paper_doi               10.1039/d4dt00760c
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C14 H7 Br O2'
_chemical_formula_weight         287.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2024-05-09 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.654(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.7673(8)
_cell_length_b                   3.9545(4)
_cell_length_c                   16.7397(17)
_cell_measurement_temperature    100(2)
_cell_volume                     512.48(9)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9983
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.441
_exptl_absorpt_coefficient_mu    3.993
_exptl_crystal_density_diffrn    1.861
_exptl_crystal_F_000             284
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 831 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.076(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0314P)^2^+0.1438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0689
_reflns_Friedel_coverage         0.738
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                2133
_reflns_number_total             2336
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00760c2.cif
_cod_data_source_block           7_1-AnqBr
_cod_depositor_comments
'Adding full bibliography for 7716186--7716189.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7716187
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.924
_shelx_res_checksum              60308