A metal-free 2D layered organic ammonium halide framework realizing full-color persistent room-temperature phosphorescence
Feng, Shangwei; Huang, Qiuqin; Yang, Shuming; Lin, Zhenghuan; Ling, Qidan; Chemical Science  (2021) –; doi:10.1039/D1SC04806F

data_1565075
_publ_section_title
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 A metal-free 2D layered organic ammonium halide framework realizing
 full-color persistent room-temperature phosphorescence
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04806F
_journal_year                    2021
_chemical_formula_moiety         'C9 H12 N O2, Br'
_chemical_formula_sum            'C9 H13 Br N O2'
_chemical_formula_weight         247.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
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2021-08-30 deposited with the CCDC.	2021-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.8606(14)
_cell_length_b                   4.54960(10)
_cell_length_c                   6.1929(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1010.38(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            8812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         3.477
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.037
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.143
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1749
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+7.4359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                1432
_reflns_number_total             1749
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04806f2.cif
_cod_data_source_block           mo_lyppb1019270k_0ma_a
_cod_database_code               1565075
_olex2_refinement_description
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1. Twinned data refinement
 Scales: 0.51(6) 0.49(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
3. Restrained distances
 O5-C12
 1.322 with sigma of 0.01
 O10-C2
 1.416 with sigma of 0.01
 O10-C3AA
 1.272 with sigma of 0.01
 O5-C3AA
 1.612 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C2AA(H2Aa,H2Ab), C10(H10a,H10b)
5.b Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C3(H3), C11(H11)
5.c Idealised Me refined as rotating group:
 N29(H29a,H29b,H29c)
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_shelx_res_checksum              48616
_shelx_hkl_checksum              88576
_shelx_shelxl_version_number     2014/7