Thermally activated delayed fluorescent (TADF) coordination polymer with the generation of singlet oxygen
Ren, Xiu-Hui; Li, Gang-Yuan; Du, Hua; Ma, Jian-Ping; Geng, Yan; Dong, Yu-bin; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619006119

data_2021644
_publ_section_title
;
 Thermally activated delayed fluorescent (TADF) coordination polymer with
 the generation of singlet oxygen
;
_journal_coeditor_code           YP3184
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619006119
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Cd (C39 H24 N2 O4) (H2 O1)1.5]'
_chemical_formula_moiety         'C39 H27 Cd N2 O5.5'
_chemical_formula_sum            'C39 H27 Cd N2 O5.5'
_chemical_formula_weight         724.03
_chemical_name_systematic
;
<i>catena</i>-Poly[hemi-\m-aqua-aqua(\m~3~-4,4'-{9,9'-spirobi[10<i>H</i>-\
acridine]-10,10'-diyl}dibenzoato)cadmium(II)]
;
_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_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.581(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.4361(19)
_cell_length_b                   9.0861(9)
_cell_length_c                   40.473(2)
_cell_measurement_reflns_used    4113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.7010
_cell_measurement_theta_min      7.0430
_cell_volume                     9563.5(13)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
olex2.solve (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9679
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'Rigaku OD SuperNova Dual source diffractometer with an Eos detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            16822
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         71.25
_diffrn_reflns_theta_min         3.40
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2936
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.624
_refine_diff_density_min         -1.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         8499
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1147P)^2^+0.6298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2269
_reflns_number_gt                5609
_reflns_number_total             8499
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            yp3184sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C39 H27 Cd N2 O5.50'
_cod_database_code               2021644
_cod_database_fobs_code 2021644