Water Molecular Bridge-Induced Selective Dual Polarization in Crystals for Stable Multi-Emitter
Xing, Yi; Li, Zhongyu; Baryshnikov, Glib; Shen, Shen; Ye, Danfeng; Ågren, Hans; Zhu, Liangliang; Chemical Science  (2022) –; doi:10.1039/D2SC00908K

data_1566875
_publ_section_title
;
 Water Molecular Bridge-Induced Selective Dual Polarization in Crystals
 for Stable Multi-Emitter
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC00908K
_journal_year                    2022
_chemical_formula_sum            'C16 H13 F N2 O2'
_chemical_formula_weight         284.28
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2022-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                76.844(4)
_cell_angle_beta                 85.075(4)
_cell_angle_gamma                72.914(4)
_cell_formula_units_Z            4
_cell_length_a                   10.5395(10)
_cell_length_b                   10.6712(10)
_cell_length_c                   13.2594(12)
_cell_measurement_reflns_used    6898
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      55.71
_cell_measurement_theta_min      3.82
_cell_volume                     1387.8(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21600
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.499
_diffrn_reflns_theta_min         3.818
_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_T_max  0.864
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.216
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0501
_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^)+(0.0711P)^2^+0.2802P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3902
_reflns_number_total             5368
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00908k2.cif
_cod_data_source_block           ga_201027a_a
_cod_database_code               1566875
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.878
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              2558
_shelx_hkl_checksum              60105