Multicolor Ultralong Organic Phosphorescence through Alkyl Engineering for 4D Coding Applications
Wang, Xuan; Ma, Huili; Gu, Mingxing; Lin, Changqing; Gan, Nan; Xie, Zongliang; Wang, He; Bian, Lifang; Fu, Lishun; Cai, Suzhi; Chi, Zhenguo; Yao, Wei; An, Zhongfu; Shi, Huifang; Huang, Wei; Chemistry of Materials 31 (2019) 5584–; doi:10.1021/acs.chemmater.9b01304

data_4003044
_publ_section_title
;
 Multicolor Ultralong Organic Phosphorescence through Alkyl Engineering
 for 4D Coding Applications
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5584
_journal_paper_doi               10.1021/acs.chemmater.9b01304
_journal_volume                  31
_journal_year                    2019
_chemical_formula_sum            'C25 H22 N2 O2'
_chemical_formula_weight         382.4
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.813(3)
_cell_length_b                   7.4763(15)
_cell_length_c                   31.999(6)
_cell_measurement_reflns_used    180
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0.992
_cell_measurement_theta_min      0.971
_cell_volume                     4022.2(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  bruker
_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  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            33789
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.081
_exptl_crystal_colour            colourness
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       bulk
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.4315P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                3050
_reflns_number_total             4981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm9b01304_si_015.cif
_cod_data_source_block           wx51
_cod_depositor_comments
;

2020-08-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        4022.2(14)
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C2.50 H2.20 N0.20 O0.20'
_cod_original_formula_units_Z    80
_cod_original_formula_weight     38.24
_cod_database_code               4003044