Crystallization Induced Room-Temperature Phosphorescence and Chiral Photoluminescence Properties of Phosphoramides
Jena, Satyam; Jusaina, Jusaina; Behera, Santosh Kumar; Kitahara, Maho; Imai, Yoshitane; Thilagar, P.; Chemical Science  (2022) –; doi:10.1039/D2SC00990K

data_1566833
_publ_section_title
;
 Crystallization Induced Room-Temperature Phosphorescence and Chiral
 Photoluminescence Properties of Phosphoramides
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00990K
_journal_year                    2022
_chemical_formula_sum            'C36 H24 N3 P0.5 S4 Se'
_chemical_formula_weight         704.72
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2022-04-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.3960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3508(4)
_cell_length_b                   14.3508(7)
_cell_length_c                   11.9256(6)
_cell_measurement_reflns_used    6851
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.562
_cell_measurement_theta_min      3.0
_cell_volume                     1490.02(12)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0579
_diffrn_reflns_av_unetI/netI     0.0463
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            48856
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.562
_diffrn_reflns_theta_min         2.839
_exptl_absorpt_coefficient_mu    1.601
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       'block cube'
_exptl_crystal_F_000             733
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 2733 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         6851
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0314P)^2^+0.1742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0590
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6242
_reflns_number_total             6851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00990k2.cif
_cod_data_source_block           shelx_CCDC2
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C36 H24 N3 P0.50 S4 Se'
_cod_database_code               1566833
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              36930
_shelx_hkl_checksum              88319