The relationship between the crystal habit and the energy framework pattern: a case study involving halogen bonding on the edge of a covalent bond
Torubaev, Yury V.; Howe, Devin; Leitus, Gregory; Rosokha, Sergiy V.; CrystEngComm 25 (2023) 3380–3390; doi:10.1039/D3CE00316G

data_7246716
_publ_section_title
;
 The relationship between the crystal habit and the energy framework
 pattern: a case study involving halogen bonding on the edge of a covalent
 bond
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              3380
_journal_page_last               3390
_journal_paper_doi               10.1039/D3CE00316G
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'Br I, C12 H8 N2'
_chemical_formula_sum            'C12 H8 Br I N2'
_chemical_formula_weight         387.01
_chemical_name_systematic        'phenazine iodine bromide'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-01-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-01-14 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.857(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   29.742(3)
_cell_length_b                   4.0442(4)
_cell_length_c                   21.075(2)
_cell_measurement_reflns_used    3059
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.10
_cell_measurement_theta_min      2.87
_cell_volume                     2300.1(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0991
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            14164
_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         28.998
_diffrn_reflns_theta_min         2.028
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.230
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1722 before and 0.0777 after correction.
The Ratio of minimum to maximum transmission is 0.6763.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.235
_exptl_crystal_description       needle
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.934
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3066
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0403
_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^)+(0.0116P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0864
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2367
_reflns_number_total             3066
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ce00316g2.cif
_cod_data_source_block           mo_phz_icl_0m
_cod_depositor_comments
'Adding full bibliography for 7246714--7246716.cif.'
_cod_original_cell_volume        2300.2(4)
_cod_database_code               7246716
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.886
_shelx_estimated_absorpt_t_min   0.369
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11)
;
_shelx_res_checksum              63461
_shelx_hkl_checksum              24360
_olex2_submission_special_instructions 'No special instructions were received'