An anthracene based metal-organic framework showing efficient angle-dependent polarized emission, luminescence thermometry, and photoelectronic response.
Zhang, Ji-Rui; Zhang, Hao-Yi; Guo, Jia-Hui; Liu, Zi-Han; Ma, Cheng-Yu; Yang, Xiao-Gang; Lu, Xiao-Yan; Qin, Jian-Hua; Ma, Lu-Fang; Dalton transactions (Cambridge, England : 2003) 51 (2022) 1769–1774; doi:10.1039/d1dt04077d

data_7709245
_publ_section_title
;
 An anthracene based metal-organic framework showing efficient
 angle-dependent polarized emission, luminescence thermometry, and
 photoelectronic response.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1769
_journal_page_last               1774
_journal_paper_doi               10.1039/d1dt04077d
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         '0.25(C112 H72 Cd4 O20)'
_chemical_formula_sum            'C28 H18 Cd O5'
_chemical_formula_weight         546.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_Int_Tables_number      15
_atom_sites_solution_primary     direct
_audit_creation_date             2019-07-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-24 deposited with the CCDC.	2022-01-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.667(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6683(6)
_cell_length_b                   10.3179(13)
_cell_length_c                   33.709(2)
_cell_measurement_reflns_used    2817
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9710
_cell_measurement_theta_min      3.6250
_cell_volume                     2654.0(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.0052
_diffrn_measured_fraction_theta_max 0.8427
_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    -13.00  14.00   1.00   34.94    --  -13.80 -99.00 -60.00   27
  2  \w    -81.00   2.00   1.00   34.94    --  -13.80 -57.00   0.00   83
  3  \w    -40.00   1.00   1.00   34.94    --  -13.80 -57.00 120.00   41
  4  \w    -46.00  28.00   1.00   34.94    --   14.74 -57.00-120.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0799384000
_diffrn_orient_matrix_UB_12      0.0005256000
_diffrn_orient_matrix_UB_13      0.0125157000
_diffrn_orient_matrix_UB_21      -0.0013399000
_diffrn_orient_matrix_UB_22      -0.0686883000
_diffrn_orient_matrix_UB_23      0.0007616000
_diffrn_orient_matrix_UB_31      0.0473465000
_diffrn_orient_matrix_UB_32      -0.0026451000
_diffrn_orient_matrix_UB_33      -0.0170363000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.1113
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            5838
_diffrn_reflns_theta_full        28.0751
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         3.32
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.3685
_exptl_crystal_description       block
_exptl_crystal_F_000             1093.3024
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.5183
_refine_diff_density_min         -1.7439
_refine_diff_density_rms         0.3216
_refine_ls_d_res_high            0.7551
_refine_ls_d_res_low             6.1352
_refine_ls_goodness_of_fit_ref   1.0525
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    19
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0525
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.1011
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2764
_refine_ls_wR_factor_ref         0.3240
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              0
_reflns_limit_l_max              40
_reflns_limit_l_min              -42
_reflns_number_gt                1677
_reflns_number_total             2727
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt04077d2.cif
_cod_data_source_block           LXY-34
_cod_depositor_comments          'Adding full bibliography for 7709245.cif.'
_cod_original_sg_symbol_Hall     '-C 2yc (x+z,y,-x)'
_cod_database_code               7709245
_chemical_oxdiff_formula         C1H1N1O1Cd1
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid bond restraints
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H3b(0.5) H3a(0.5) H3a(0.5) H3b(0.5)
5.a Rotating group:
 O3(H3a,H3b)
5.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C4(H4), C3(H3), C12(H12), C13(H13), C14(H14), C11(H11)
;
_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 1.230
_oxdiff_exptl_absorpt_empirical_full_min 0.634