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_1566831
_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 P S4'
_chemical_formula_weight         657.79
_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   geom
_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                 111.149(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.351(4)
_cell_length_b                   14.475(6)
_cell_length_c                   12.042(5)
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.3
_cell_measurement_theta_min      3.3
_cell_volume                     1520.2(11)
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0416
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            29912
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        20.281
_diffrn_reflns_theta_max         20.281
_diffrn_reflns_theta_min         3.349
_exptl_absorpt_coefficient_mu    0.398
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       cube
_exptl_crystal_F_000             680
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.141
_refine_diff_density_rms         0.024
_refine_ls_abs_structure_details
;
 Flack x determined using 1277 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0179P)^2^+0.4416P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0467
_reflns_Friedel_coverage         0.900
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2784
_reflns_number_total             2938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00990k2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1520.1(11)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1566831
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              99639
_shelx_hkl_checksum              90153