Self-Assemblies of Zinc Complexes for Aggregation-Induced Emission Luminogen Precursors.
Brahma, Rinki; Baruah, Jubaraj B.; ACS omega 5 (2020) 3774–3785; doi:10.1021/acsomega.0c00136

data_4517415
_publ_section_title
;
 Self-Assemblies of Zinc Complexes for Aggregation-Induced Emission
 Luminogen Precursors.
;
_journal_issue                   7
_journal_name_full               'ACS omega'
_journal_page_first              3774
_journal_page_last               3785
_journal_paper_doi               10.1021/acsomega.0c00136
_journal_volume                  5
_journal_year                    2020
_chemical_formula_sum            'C20 H20 N4 O12 Zn'
_chemical_formula_weight         573.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.624(3)
_cell_angle_beta                 90.797(4)
_cell_angle_gamma                90.264(3)
_cell_formula_units_Z            2
_cell_length_a                   5.9866(7)
_cell_length_b                   8.7293(10)
_cell_length_c                   22.354(3)
_cell_measurement_reflns_used    7905
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.99
_cell_measurement_theta_min      2.35
_cell_volume                     1160.3(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0872
_diffrn_reflns_av_unetI/netI     0.0375
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            47781
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         0.917
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_T_max  0.507
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_description       Needle
_exptl_crystal_F_000             588
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.8
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.853
_refine_diff_density_min         -0.586
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         4117
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.6886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1793
_refine_ls_wR_factor_ref         0.1902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3653
_reflns_number_total             4117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao0c00136_si_003.cif
_cod_data_source_block           Zn_pyridine-3-carboxamide_4NBA
_cod_depositor_comments
'Adding full bibliography for 4517414--4517418.cif.'
_cod_original_cell_volume        1160.2(2)
_cod_database_code               4517415
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              1668
_shelx_hkl_checksum              7520