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_7056449
_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            'C18 H15 Br2 Cl N8 O4'
_chemical_formula_weight         602.65
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                95.05(3)
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_cell_measurement_temperature    293(2)
_cell_volume                     1071.5(4)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.913
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.1008
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.097
_diffrn_reflns_theta_min         1.448
_exptl_absorpt_coefficient_mu    3.953
_exptl_crystal_density_diffrn    1.868
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_refine_diff_density_max         1.148
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.1625
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_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1242P)^2^+0.3842P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2170
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