Halogen-bonding contacts determining the crystal structure and fluorescence properties of organic salts
Wang, Jin-Wen; Chen, Chen; Li, Yao-Jia; Luo, Yang-Hui; Sun, Baiwang; New J. Chem. 41 (2017) 9444–9452; doi:10.1039/C7NJ02034A

data_7056447
_publ_section_title
;
 Halogen-bonding contacts determining the crystal structure and
 fluorescence properties of organic salts
;
_journal_issue                   17
_journal_name_full               'New J. Chem.'
_journal_page_first              9444
_journal_page_last               9452
_journal_paper_doi               10.1039/C7NJ02034A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C9 H7 Br N4'
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    4.304
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_refine_ls_matrix_type           full
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
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_reflns_threshold_expression     'I > 2\s(I)'
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