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_1566873
_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            'C11 H10 F N O2'
_chemical_formula_weight         207.20
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 92.630(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2434(6)
_cell_length_b                   3.8259(2)
_cell_length_c                   19.1220(9)
_cell_measurement_reflns_used    6835
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      58.16
_cell_measurement_theta_min      4.03
_cell_volume                     967.85(8)
_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 0.996
_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  0.0504
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11220
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         57.995
_diffrn_reflns_theta_min         4.027
_exptl_absorpt_coefficient_mu    0.599
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0634P)^2^+0.2110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1095
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1855
_reflns_number_total             2043
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc00908k2.cif
_cod_data_source_block           ga_201125a_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1566873
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.916
_shelx_estimated_absorpt_t_max   0.959
_shelx_res_checksum              69176
_shelx_hkl_checksum              18881