Tetrahalometallate salts of N-(4-picolinium)-1,8-naphthalimide: structures and solid-state fluorescence
Beebeejaun-Boodoo, B. M. P.; Erasmus, R.; Rademeyer, M.; CrystEngComm 20 (2018) 4875–; doi:10.1039/C8CE00292D

data_7231241
_publ_section_title
;
 Tetrahalometallate salts of N-(4-picolinium)-1,8-naphthalimide:
 structures and solid-state fluorescence
;
_journal_issue                   33
_journal_name_full               CrystEngComm
_journal_page_first              4875
_journal_paper_doi               10.1039/C8CE00292D
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         '2(C18 H13 N2 O2), Br4 Zn'
_chemical_formula_sum            'C36 H26 Br4 N4 O4 Zn'
_chemical_formula_weight         963.62
_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'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-02-20 deposited with the CCDC.
2018-07-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.5410(10)
_cell_angle_beta                 100.9130(10)
_cell_angle_gamma                93.4390(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9152(3)
_cell_length_b                   14.7377(6)
_cell_length_c                   14.9796(6)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      31.02
_cell_measurement_theta_min      2.64
_cell_volume                     1665.52(11)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
 ORTEP-3 for Windows (Farrugia, 1997), POV-RAY (Cason, 2004),
 Mercury (Macrae <i>et al</i>., 2008)
;
_computing_publication_material  'SHELXL-2014, PLATON (Spek, 2009)'
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_computing_structure_solution    'SHELXTS (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            58279
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.236
_exptl_absorpt_coefficient_mu    5.584
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            colourless
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_exptl_crystal_description       plate
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6807
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0449P)^2^+2.0447P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0814
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6016
_reflns_number_total             6807
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           shelx_CCDC9
_cod_depositor_comments
'Adding full bibliography for 7231232--7231241.cif.'
_cod_database_code               7231241
_shelxl_version_number           2013-2
_shelx_res_checksum              21365