Crystal structure prediction of N-halide phthalimide compounds: Halogen bond synthon as a touchstone
Momenzadeh Abardeh, Zahrasadat; Salimi, Alireza; Oganov, Artem R.; CrystEngComm  (2022) –; doi:10.1039/D2CE00476C

data_7245186
_publ_section_title
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 Crystal structure prediction of N-halide phthalimide compounds: Halogen
 bond synthon as a touchstone
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00476C
_journal_year                    2022
_chemical_formula_sum            'C8 H4 Br N O2'
_chemical_formula_weight         226.03
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             2010-05-11T23:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
;
2022-03-17 deposited with the CCDC.	2022-07-08 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   5.21734(27)
_cell_length_b                   6.66130(24)
_cell_length_c                   22.6335(9)
_cell_measurement_temperature    298
_cell_volume                     786.61(6)
_computing_data_collection       'WinXPOW (Stoe & Cie, 2010)'
_computing_data_reduction        'WinXPOW (Stoe & Cie, 2010)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'GSAS (Larson & Von Dreele, 2004)'
_computing_structure_solution    'DASH (David et al., 2006)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_polarisn_ratio 0.5
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Cu K\a'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_process_details
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_F_000             440.0
_pd_block_id
2010-05-11T23:58|KHE21-NEW-FINAL-ISOM|Alireza|Unknown
_pd_calc_method                  'Rietveld Refinement'
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        89.98
_pd_meas_2theta_range_min        1.0
_pd_meas_number_of_points        4450
_pd_phase_name                   KHE21-NEW-Final-isomorph
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        89.9846
_pd_proc_2theta_range_min        1.0046
_pd_proc_info_datetime           2010-05-11T23:58:44
_pd_proc_info_excluded_regions   ' ?'
_pd_proc_ls_background_function
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    44.2569     2:   -4.85238     3:    2.81225     4:   -12.1369    
      5:    14.1584     6:   -12.7523     7:    9.56375     8:   -7.55126    
      9:    5.94327    10:   -3.38609    11:    4.04656    12:   -3.07384    
     13:    1.64632    14:   -1.56262    15:    1.98656    16:   -1.66873    
     17:   0.938107    18:   -1.25806    19:    1.00278    20:  -0.437361    
     21:   0.442418    22:  -9.492160E-0223:  -0.530657    24:   0.140703    
     25:  -0.129708    26:   0.196593    27:  -0.631060    28:  -0.142624    
     29:   0.358422    30:   0.563163    31:  -0.380211    32:  -0.414316    
     33:   0.272250    34:    1.76263    35:   -1.69509    36:  -0.192452    
;
_pd_proc_ls_peak_cutoff          0.00100
_pd_proc_ls_pref_orient_corr
;   Spherical Harmonic ODF
 Spherical harmonic order=  8
 The sample symmetry is: cylindrical (fiber texture)
 Index =  2  0  0   Coeff=    0.3638
 Index =  2  0  2   Coeff=   -0.4321
 Index =  4  0  0   Coeff=   -0.1694
 Index =  4  0  2   Coeff=    0.0806
 Index =  4  0  4   Coeff=    0.0867
 Index =  6  0  0   Coeff=   -0.1742
 Index =  6  0  2   Coeff=   -0.3094
 Index =  6  0  4   Coeff=   -0.1992
 Index =  6  0  6   Coeff=   -0.2140
 Index =  8  0  0   Coeff=   -0.0060
 Index =  8  0  2   Coeff=   -0.0561
 Index =  8  0  4   Coeff=    0.0346
 Index =  8  0  6   Coeff=    0.0073
 Index =  8  0  8   Coeff=    0.0788
 Prefered orientation correction range: Min=   0.34946, Max=   1.71839
;
_pd_proc_ls_profile_function
;
 CW Profile function number 2 with  18 terms
 Profile coefficients for Simpson's rule integration of pseudovoigt function
 C.J. Howard (1982). J. Appl. Cryst.,15,615-620.
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 #1(GU)   =  422.197 #2(GV)   =   51.071 #3(GW)   =   25.565
 #4(LX)   =    7.550 #5(LY)   =    9.229 #6(trns) =   24.746
 #7(asym) =   3.5648 #8(shft) =   0.7894 #9(GP)   =    0.000
 #10(stec)=     0.00 #11(ptec)=     0.00 #12(sfec)=     0.00
 #13(L11) =    0.000 #14(L22) =    0.000 #15(L33) =    0.000
 #16(L12) =    0.000 #17(L13) =    0.000 #18(L23) =    0.000
 Peak tails are ignored  where the intensity is below 0.0010 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_prof_R_factor        0.0790
_pd_proc_ls_prof_wR_expected     0.1077
_pd_proc_ls_prof_wR_factor       0.1012
_pd_proc_number_of_points        4450
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     49
_refine_ls_number_restraints     53
_refine_ls_R_Fsqd_factor         0.08395
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_reflns_d_resolution_high        1.088
_reflns_d_resolution_low         11.317
_reflns_limit_h_max              4
_reflns_limit_h_min              0
_reflns_limit_k_max              6
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_total             411
_cod_data_source_file            d2ce00476c2.cif
_cod_data_source_block           KHE21-NEW-FINAL-ISOM_publ
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (27 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (40 times).

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7245186
_gsas_exptl_extinct_corr_t_min   1.00000
_gsas_exptl_extinct_corr_t_max   1.00000