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_7056448
_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 I N4'
_chemical_formula_weight         298.09
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_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
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2017-06-29 deposited with the CCDC.
2017-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.38(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.4720(9)
_cell_length_b                   11.701(2)
_cell_length_c                   19.032(4)
_cell_measurement_temperature    293(2)
_cell_volume                     991.5(3)
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    3.194
_exptl_crystal_density_diffrn    1.997
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1811
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0520P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1052
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1191
_reflns_number_total             1811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02034a2.cif
_cod_data_source_block           X_CCDC2
_cod_database_code               7056448
_shelx_estimated_absorpt_t_min   0.568
_shelx_estimated_absorpt_t_max   0.741
_shelxl_version_number           2014-3
_shelx_res_checksum              11208