Active control of molecular stacking types in a congeneric library of dihalogenated salicylideneaniline crystals and their solid solutions
Yoshikawa, Isao; Zhang, Zaixiang; Suzuki, Masahiro; Ikedo, Hana; Yin, Qiuxiang; Houjou, Hirohiko; CrystEngComm 25 (2023) 5109–5117; doi:10.1039/D3CE00601H

data_7247234
_publ_section_title
;
 Active control of molecular stacking types in a congeneric library of
 dihalogenated salicylideneaniline crystals and their solid solutions
;
_journal_issue                   36
_journal_name_full               CrystEngComm
_journal_page_first              5109
_journal_page_last               5117
_journal_paper_doi               10.1039/D3CE00601H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C13 H9 Br Cl N O'
_chemical_formula_sum            'C13 H9 Br Cl N O'
_chemical_formula_weight         310.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2023-08-02 deposited with the CCDC.	2023-08-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.840(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.8584(9)
_cell_length_b                   6.8627(3)
_cell_length_c                   6.1547(2)
_cell_measurement_reflns_used    6021
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      27.2860
_cell_measurement_theta_min      2.2480
_cell_volume                     1170.57(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r3 (Rigaku, 2009)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'VariMax DW with Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            14008
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.275
_diffrn_reflns_theta_min         2.205
_diffrn_source                   'rotating anode X-ray generator'
_exptl_absorpt_coefficient_mu    3.720
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       plate
_exptl_crystal_F_000             616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane and dichloromethane'
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.030
_refine_diff_density_max         2.944
_refine_diff_density_min         -1.380
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2521
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0662
_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^)+12.0789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1299
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2208
_reflns_number_total             2521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00601h2.cif
_cod_data_source_block           4BC
_cod_depositor_comments
'Adding full bibliography for 7247230--7247235.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247234
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.433
_shelx_estimated_absorpt_t_max   0.897
_shelx_res_checksum              55227