#------------------------------------------------------------------------------ #$Date: 2020-10-06 10:40:30 +0300 (Tue, 06 Oct 2020) $ #$Revision: 257406 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/55/73/1557301.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_1557301 loop_ _publ_author_name 'Zhou, Qing' 'Yang, Tianjia' 'Zhong, Zihao' 'Kausar, Fahmeeda' 'Wang, Ziyi' 'Zhang, Yongming' 'Yuan, Wang Zhang' _publ_section_title ; A clustering-triggered emission strategy for tunable multicolor persistent phosphorescence ; _journal_issue 11 _journal_name_full 'Chemical Science' _journal_page_first 2926 _journal_page_last 2933 _journal_paper_doi 10.1039/C9SC06518K _journal_volume 11 _journal_year 2020 _chemical_absolute_configuration ad _chemical_formula_moiety 'C6 H12 O6' _chemical_formula_sum 'C6 H12 O6' _chemical_formula_weight 180.16 _space_group_crystal_system orthorhombic _space_group_IT_number 19 _space_group_name_Hall 'P 2ac 2ab' _space_group_name_H-M_alt 'P 21 21 21' _atom_sites_solution_hydrogens mixed _audit_creation_method SHELXL-2014/7 _audit_update_record ; 2019-06-18 deposited with the CCDC. 2020-02-10 downloaded from the CCDC. ; _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 8.091(2) _cell_length_b 9.212(2) _cell_length_c 10.056(2) _cell_measurement_reflns_used 4051 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 68.39 _cell_measurement_theta_min 6.52 _cell_volume 749.5(3) _computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.994 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measurement_device_type 'Bruker APEX-II CCD' _diffrn_measurement_method '\f and \w scans' _diffrn_radiation_type CuK\a _diffrn_radiation_wavelength 1.54178 _diffrn_reflns_av_R_equivalents 0.0866 _diffrn_reflns_av_unetI/netI 0.0667 _diffrn_reflns_Laue_measured_fraction_full 0.994 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 5684 _diffrn_reflns_point_group_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.994 _diffrn_reflns_theta_full 67.679 _diffrn_reflns_theta_max 68.303 _diffrn_reflns_theta_min 6.516 _exptl_absorpt_coefficient_mu 1.265 _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.597 _exptl_crystal_description block _exptl_crystal_F_000 384 _exptl_crystal_size_max 0.200 _exptl_crystal_size_mid 0.180 _exptl_crystal_size_min 0.160 _exptl_transmission_factor_max 0.7531 _exptl_transmission_factor_min 0.5568 _refine_diff_density_max 0.390 _refine_diff_density_min -0.365 _refine_diff_density_rms 0.096 _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.4(7) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.327 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 111 _refine_ls_number_reflns 1366 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.327 _refine_ls_R_factor_all 0.0714 _refine_ls_R_factor_gt 0.0656 _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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1799 _refine_ls_wR_factor_ref 0.1864 _reflns_Friedel_coverage 0.678 _reflns_Friedel_fraction_full 0.998 _reflns_Friedel_fraction_max 0.996 _reflns_number_gt 1267 _reflns_number_total 1366 _reflns_threshold_expression 'I > 2\s(I)' _cod_data_source_file c9sc06518k6.cif _cod_data_source_block t_a_CCDC1 _cod_depositor_comments ;Adding full bibliography for 1557298--1557301.cif. Adding full bibliography for 1557298--1557301.cif. ; _cod_database_code 1557301 _shelx_shelxl_version_number 2014/7 _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; _shelx_estimated_absorpt_t_min 0.786 _shelx_estimated_absorpt_t_max 0.823 _shelx_res_file ; t_a.res created by SHELXL-2014/7 TITL t_a P 21 21 21 R = New: P212121 CELL 1.54178 8.0910 9.2120 10.0560 90.000 90.000 90.000 ZERR 4 0.0020 0.0020 0.0020 0.000 0.000 0.000 LATT -1 SYMM 0.50000 - X , - Y , 0.50000 + Z SYMM 0.50000 + X , 0.50000 - Y , - Z SYMM - X , 0.50000 + Y , 0.50000 - Z SFAC C H O UNIT 24 48 24 LIST 6 ! automatically inserted. Change 6 to 4 for CHECKCIF!! L.S. 50 size 0.20 0.18 0.16 conf FMAP 2 PLAN -20 ACTA BOND $H CONF TWIN REM ##### WGHT 0.100000 BASF 0.38495 FVAR 1.24721 O1 3 0.005600 0.626681 0.587100 11.00000 0.02318 0.01715 = 0.03000 0.00157 -0.00051 -0.00257 O2 3 0.033407 0.436519 0.434127 11.00000 0.02141 0.03112 = 0.01659 -0.00074 0.00296 -0.00170 AFIX 3 H2A 2 0.115207 0.476719 0.388227 11.00000 -1.50000 AFIX 0 O3 3 -0.045819 0.231146 0.620217 11.00000 0.02794 0.01271 = 0.03236 0.00337 0.00064 0.00245 AFIX 3 H6 2 0.033081 0.198946 0.654317 11.00000 -1.50000 AFIX 0 O4 3 -0.363769 0.337715 0.697878 11.00000 0.02791 0.02926 = 0.03611 -0.00554 0.00871 -0.01282 AFIX 3 H5 2 -0.428169 0.270005 0.648478 11.00000 -1.50000 AFIX 0 O5 3 -0.264029 0.619453 0.767493 11.00000 0.03468 0.03476 = 0.02859 -0.01385 0.00990 -0.00624 AFIX 147 H5C 2 -0.342299 0.588874 0.811068 11.00000 -1.50000 AFIX 0 O6 3 0.230396 0.501480 0.756532 11.00000 0.03522 0.02873 = 0.04154 -0.01338 -0.01842 0.00829 AFIX 3 H7 2 0.178996 0.586880 0.787232 11.00000 -1.50000 AFIX 0 C1 1 0.045351 0.477997 0.569443 11.00000 0.02173 0.01408 = 0.01840 -0.00292 -0.00144 0.00138 C2 1 -0.076269 0.379387 0.647717 11.00000 0.02022 0.02350 = 0.01586 -0.00127 -0.00144 -0.00558 AFIX 13 H2 2 -0.059441 0.395903 0.743033 11.00000 -1.20000 AFIX 0 C3 1 -0.253446 0.415592 0.614057 11.00000 0.02241 0.02646 = 0.01459 -0.00565 0.00188 -0.00283 AFIX 13 H3 2 -0.275032 0.389307 0.521235 11.00000 -1.20000 AFIX 0 C4 1 -0.283525 0.578033 0.632291 11.00000 0.01923 0.02321 = 0.02933 -0.00613 -0.00205 0.00353 AFIX 13 H4 2 -0.395846 0.601777 0.603019 11.00000 -1.20000 AFIX 0 C5 1 -0.160344 0.665059 0.551378 11.00000 0.03046 0.02915 = 0.02242 0.00226 -0.00480 0.00292 AFIX 23 H5A 2 -0.177547 0.646394 0.457460 11.00000 -1.20000 H5B 2 -0.177577 0.767848 0.567052 11.00000 -1.20000 AFIX 0 C6 1 0.221530 0.465124 0.620640 11.00000 0.02187 0.02175 = 0.02926 -0.00025 -0.00263 -0.00378 AFIX 23 H6A 2 0.260411 0.366472 0.608038 11.00000 -1.20000 H6B 2 0.292860 0.529310 0.570109 11.00000 -1.20000 AFIX 0 HKLF 4 REM t_a P 21 21 21 R = New: P212121 REM R1 = 0.0656 for 1267 Fo > 4sig(Fo) and 0.0714 for all 1366 data REM 111 parameters refined using 0 restraints END WGHT 0.0567 0.9769 REM Highest difference peak 0.390, deepest hole -0.365, 1-sigma level 0.096 Q1 1 -0.1140 0.5070 0.8259 11.00000 0.05 0.39 Q2 1 0.1838 0.3500 0.8615 11.00000 0.05 0.33 Q3 1 -0.2524 0.7818 0.5783 11.00000 0.05 0.33 Q4 1 -0.0559 0.3621 0.8815 11.00000 0.05 0.31 Q5 1 0.2520 0.2793 0.5398 11.00000 0.05 0.29 Q6 1 -0.1503 0.5216 0.3675 11.00000 0.05 0.29 Q7 1 -0.2326 0.2211 0.8557 11.00000 0.05 0.28 Q8 1 0.2151 0.3461 0.4188 11.00000 0.05 0.28 Q9 1 0.0114 0.2773 0.5518 11.00000 0.05 0.27 Q10 1 -0.3036 0.2692 0.5170 11.00000 0.05 0.26 Q11 1 0.0569 0.2568 0.7002 11.00000 0.05 0.26 Q12 1 0.2289 0.3064 0.8194 11.00000 0.05 0.26 Q13 1 -0.3102 0.1563 0.7806 11.00000 0.05 0.25 Q14 1 -0.0488 0.1499 0.5381 11.00000 0.05 0.25 Q15 1 -0.3449 0.4816 0.5220 11.00000 0.05 0.25 Q16 1 -0.0289 0.1648 0.6386 11.00000 0.05 0.25 Q17 1 -0.0727 0.4327 0.3835 11.00000 0.05 0.24 Q18 1 -0.3794 0.3730 0.8656 11.00000 0.05 0.24 Q19 1 -0.1049 0.3355 0.7997 11.00000 0.05 0.23 Q20 1 0.1463 0.1165 0.6383 11.00000 0.05 0.23 ; _shelx_res_checksum 75391 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp O1 O 0.0056(5) 0.6267(4) 0.5871(3) 0.0234(9) Uani 1 1 d . . O2 O 0.0334(4) 0.4365(4) 0.4341(3) 0.0230(8) Uani 1 1 d . . H2A H 0.1152 0.4767 0.3882 0.035 Uiso 1 1 d R U O3 O -0.0458(5) 0.2311(4) 0.6202(4) 0.0243(9) Uani 1 1 d . . H6 H 0.0331 0.1989 0.6543 0.037 Uiso 1 1 d R U O4 O -0.3638(5) 0.3377(4) 0.6979(4) 0.0311(10) Uani 1 1 d . . H5 H -0.4282 0.2700 0.6485 0.047 Uiso 1 1 d R U O5 O -0.2640(5) 0.6195(4) 0.7675(4) 0.0327(10) Uani 1 1 d . . H5C H -0.3423 0.5889 0.8111 0.049 Uiso 1 1 calc R U O6 O 0.2304(5) 0.5015(4) 0.7565(4) 0.0352(11) Uani 1 1 d . . H7 H 0.1790 0.5869 0.7872 0.053 Uiso 1 1 d R U C1 C 0.0454(6) 0.4780(5) 0.5694(5) 0.0181(11) Uani 1 1 d . . C2 C -0.0763(6) 0.3794(6) 0.6477(4) 0.0199(11) Uani 1 1 d . . H2 H -0.0594 0.3959 0.7430 0.024 Uiso 1 1 calc R U C3 C -0.2534(6) 0.4156(6) 0.6141(4) 0.0212(11) Uani 1 1 d . . H3 H -0.2750 0.3893 0.5212 0.025 Uiso 1 1 calc R U C4 C -0.2835(6) 0.5780(6) 0.6323(5) 0.0239(12) Uani 1 1 d . . H4 H -0.3958 0.6018 0.6030 0.029 Uiso 1 1 calc R U C5 C -0.1603(7) 0.6651(6) 0.5514(5) 0.0273(13) Uani 1 1 d . . H5A H -0.1775 0.6464 0.4575 0.033 Uiso 1 1 calc R U H5B H -0.1776 0.7678 0.5671 0.033 Uiso 1 1 calc R U C6 C 0.2215(6) 0.4651(6) 0.6206(5) 0.0243(12) Uani 1 1 d . . H6A H 0.2604 0.3665 0.6080 0.029 Uiso 1 1 calc R U H6B H 0.2929 0.5293 0.5701 0.029 Uiso 1 1 calc R U loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 O1 0.0232(19) 0.0171(18) 0.0300(17) 0.0016(14) -0.0005(15) -0.0026(16) O2 0.0214(18) 0.031(2) 0.0166(15) -0.0007(14) 0.0030(13) -0.0017(16) O3 0.028(2) 0.0127(17) 0.0324(18) 0.0034(14) 0.0006(16) 0.0025(15) O4 0.028(2) 0.029(2) 0.0361(19) -0.0055(16) 0.0087(18) -0.0128(17) O5 0.035(2) 0.035(2) 0.0286(18) -0.0138(16) 0.0099(17) -0.0062(19) O6 0.035(2) 0.029(2) 0.042(2) -0.0134(17) -0.0184(19) 0.0083(18) C1 0.022(3) 0.014(2) 0.018(2) -0.0029(17) -0.0014(19) 0.001(2) C2 0.020(2) 0.023(3) 0.016(2) -0.0013(19) -0.0014(17) -0.006(2) C3 0.022(3) 0.026(3) 0.015(2) -0.0056(18) 0.0019(19) -0.003(2) C4 0.019(3) 0.023(3) 0.029(2) -0.006(2) -0.002(2) 0.004(2) C5 0.030(3) 0.029(3) 0.022(2) 0.002(2) -0.005(2) 0.003(2) C6 0.022(3) 0.022(3) 0.029(2) 0.000(2) -0.003(2) -0.004(2) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle C1 O1 C5 114.8(4) C1 O2 H2A 109.6 C2 O3 H6 115.0 C3 O4 H5 111.4 C4 O5 H5C 109.5 C6 O6 H7 119.6 O2 C1 O1 111.4(4) O2 C1 C6 111.6(4) O1 C1 C6 104.2(4) O2 C1 C2 106.6(4) O1 C1 C2 111.0(4) C6 C1 C2 112.1(4) O3 C2 C3 109.5(4) O3 C2 C1 110.8(4) C3 C2 C1 111.0(4) O3 C2 H2 108.5 C3 C2 H2 108.5 C1 C2 H2 108.5 O4 C3 C2 110.6(4) O4 C3 C4 108.9(4) C2 C3 C4 109.9(4) O4 C3 H3 109.2 C2 C3 H3 109.2 C4 C3 H3 109.2 O5 C4 C5 107.4(4) O5 C4 C3 111.1(4) C5 C4 C3 110.4(4) O5 C4 H4 109.3 C5 C4 H4 109.3 C3 C4 H4 109.3 O1 C5 C4 110.5(4) O1 C5 H5A 109.5 C4 C5 H5A 109.5 O1 C5 H5B 109.5 C4 C5 H5B 109.5 H5A C5 H5B 108.1 O6 C6 C1 111.0(4) O6 C6 H6A 109.4 C1 C6 H6A 109.4 O6 C6 H6B 109.4 C1 C6 H6B 109.4 H6A C6 H6B 108.0 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.418(6) O1 C5 1.434(7) O2 C1 1.417(5) O2 H2A 0.8878 O3 C2 1.415(6) O3 H6 0.7830 O4 C3 1.422(6) O4 H5 0.9525 O5 C4 1.421(6) O5 H5C 0.8200 O6 C6 1.409(5) O6 H7 0.9419 C1 C6 1.520(6) C1 C2 1.553(7) C2 C3 1.510(7) C2 H2 0.9800 C3 C4 1.527(7) C3 H3 0.9800 C4 C5 1.516(7) C4 H4 0.9800 C5 H5A 0.9700 C5 H5B 0.9700 C6 H6A 0.9700 C6 H6B 0.9700 loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion C5 O1 C1 O2 62.4(5) C5 O1 C1 C6 -177.1(4) C5 O1 C1 C2 -56.2(5) O2 C1 C2 O3 53.1(5) O1 C1 C2 O3 174.6(4) C6 C1 C2 O3 -69.3(5) O2 C1 C2 C3 -68.8(5) O1 C1 C2 C3 52.7(5) C6 C1 C2 C3 168.7(4) O3 C2 C3 O4 64.5(5) C1 C2 C3 O4 -172.8(4) O3 C2 C3 C4 -175.3(4) C1 C2 C3 C4 -52.6(5) O4 C3 C4 O5 57.2(5) C2 C3 C4 O5 -64.1(5) O4 C3 C4 C5 176.2(4) C2 C3 C4 C5 55.0(5) C1 O1 C5 C4 58.7(5) O5 C4 C5 O1 64.7(5) C3 C4 C5 O1 -56.6(5) O2 C1 C6 O6 -177.8(4) O1 C1 C6 O6 61.8(5) C2 C1 C6 O6 -58.3(5)