Unveil the Effect of Water on Photoinduced Electron Transfer by Crystallographic Study
Wang, Peng-Hao; Zhang, Xiao-Yue; Fan, Jin-Ai; Sun, Cai; Chemical Communications  (2022) –; doi:10.1039/D2CC04786A

data_7130944
_publ_section_title
;
 Unveil the Effect of Water on Photoinduced Electron Transfer by
 Crystallographic Study
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC04786A
_journal_year                    2022
_chemical_formula_moiety         '2(C6 H2 N3 O7), C10 H10 N2, 2(H2 O)'
_chemical_formula_sum            'C22 H18 N8 O16'
_chemical_formula_weight         650.432
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_Int_Tables_number      15
_audit_creation_date             2022-10-21
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2022.09.28 svn.r5c12d49f for OlexSys, GUI svn.r6444)
;
_audit_update_record
;
2022-10-27 deposited with the CCDC.	2022-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.747(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9025(10)
_cell_length_b                   15.8033(8)
_cell_length_c                   11.9884(8)
_cell_measurement_reflns_used    3718
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.3060
_cell_measurement_theta_min      1.9780
_cell_volume                     2587.7(3)
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.9987
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.9987
_diffrn_reflns_Laue_measured_fraction_max 0.9985
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10133
_diffrn_reflns_point_group_measured_fraction_full 0.9987
_diffrn_reflns_point_group_measured_fraction_max 0.9985
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       sheet
_exptl_crystal_F_000             1337.254
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.2174
_refine_diff_density_min         -0.3146
_refine_diff_density_rms         0.0603
_refine_ls_d_res_high            0.8000
_refine_ls_d_res_low             10.3338
_refine_ls_goodness_of_fit_ref   1.0314
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    16
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0314
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          -0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0754P)^2^+1.1117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1393
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              19
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                1963
_reflns_number_total             2649
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2cc04786a2.cif
_cod_data_source_block           15
_cod_database_code               7130944
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
3. Others
 Fixed Sof: H1Wa(0.5) H1Wb(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C1(H1a), C2(H2a), C5(H5), C6(H6), C12(H12), C16(H16)
;
_olex2_submission_special_instructions 'No special instructions were received'