Donor‒acceptor structure of a coordination polymer with long-lived room temperature phosphorescence and angle-dependent polarized emission
Qin, Wen-Jing; Zhang, Ji-Rui; Tian, Xu-Ke; Yang, Xiao-Gang; Guo, Yu-Ming; CrystEngComm 23 (2021) 3094–3098; doi:10.1039/D1CE00303H

data_7242556
_publ_section_title
;
 Donor--acceptor structure of a coordination polymer with long-lived room
 temperature phosphorescence and angle-dependent polarized emission
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              3094
_journal_page_last               3098
_journal_paper_doi               10.1039/D1CE00303H
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C22 H16 Cd N2 O5, 0.5(O)'
_chemical_formula_sum            'C22 H18 Cd N2 O5.5'
_chemical_formula_weight         510.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-09-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-20 deposited with the CCDC.	2021-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.787(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1841(3)
_cell_length_b                   9.5035(4)
_cell_length_c                   21.6676(11)
_cell_measurement_reflns_used    3896
_cell_measurement_temperature    288.63(10)
_cell_measurement_theta_max      26.9810
_cell_measurement_theta_min      3.7590
_cell_volume                     2096.07(15)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      288.63(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -43.00  43.00   1.00    6.00    --   13.55 -19.00   0.00   86
  2  \w     -9.00  18.00   1.00    6.00    --  -12.53 -99.00-120.00   27
  3  \w     15.00  53.00   1.00    6.00    --   13.55 -99.00-150.00   38
  4  \w    -19.00  12.00   1.00    6.00    --  -12.53 -99.00 -60.00   31
  5  \w    -31.00   9.00   1.00    6.00    --  -12.53   0.00-150.00   40
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0050167000
_diffrn_orient_matrix_UB_12      -0.0634007000
_diffrn_orient_matrix_UB_13      0.0170294000
_diffrn_orient_matrix_UB_21      -0.0054618000
_diffrn_orient_matrix_UB_22      -0.0386333000
_diffrn_orient_matrix_UB_23      -0.0279766000
_diffrn_orient_matrix_UB_31      0.0692843000
_diffrn_orient_matrix_UB_32      -0.0076416000
_diffrn_orient_matrix_UB_33      0.0000559000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9328
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.936
_diffrn_reflns_theta_min         3.408
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.909
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4133
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0601
_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^)+(0.1019P)^2^+8.8152P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1801
_refine_ls_wR_factor_ref         0.1916
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3236
_reflns_number_total             4133
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00303h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7242556.cif.'
_cod_original_formula_sum        'C22 H18 Cd N2 O5.50'
_cod_database_code               7242556
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H O N Cd'
_chemical_oxdiff_usercomment     107
_shelx_estimated_absorpt_t_max   0.813
_shelx_estimated_absorpt_t_min   0.774
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6) \\sim Ueq, Uanis(C10) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C9(H9a,H9b)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C18(H18), C19(H19), C20(H20)
3.c Idealised Me refined as rotating group:
 C10(H10a,H10b,H10c)
;
_shelx_res_checksum              19299
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.121
_oxdiff_exptl_absorpt_empirical_full_min 0.886