Utilizing an effective framework to dye energy transfer in a carbazole-based metal‒organic framework for high performance white light emission tuning
Xia, Yu-Pei; Wang, Chen-Xue; An, Lian-Cai; Zhang, Da-Shuai; Hu, Tong-Liang; Xu, Jialiang; Chang, Ze; Bu, Xian-He; Inorganic Chemistry Frontiers 5 (2018) 2868–; doi:10.1039/C8QI00747K

data_4349900
_publ_section_title
;
 Utilizing an effective framework to dye energy transfer in a
 carbazole-based metal--organic framework for high performance white light
 emission tuning
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2868
_journal_paper_doi               10.1039/C8QI00747K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         '0.5(C132 H72 N4 O26 Zn8)'
_chemical_formula_sum            'C66 H36 N2 O13 Zn4'
_chemical_formula_weight         1326.45
_space_group_crystal_system      tetragonal
_space_group_IT_number           136
_space_group_name_Hall           '-P 4n 2n'
_space_group_name_H-M_alt        'P 42/m n m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-19
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2018-06-20 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.3989(3)
_cell_length_b                   26.3989(3)
_cell_length_c                   19.2174(3)
_cell_measurement_reflns_used    18265
_cell_measurement_temperature    301.7(5)
_cell_measurement_theta_max      73.9160
_cell_measurement_theta_min      3.7720
_cell_volume                     13392.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.7(5)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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     17.00  44.00   0.50    5.00    --    0.00  19.00-150.00   54
  2  \w    -30.00  73.00   0.50    5.00    --    0.00  57.00   0.00  206
  3  \w     67.00 124.00   0.50  110.00    --   95.80  82.00 150.00  114
  4  \w      7.00 129.00   0.50  110.00    --   95.80 -77.00 -60.00  244
  5  \w     75.00 121.00   0.50  110.00    --   95.80  61.00-120.00   92
  6  \w    116.00 178.00   0.50  110.00    --   95.80  77.00-180.00  124
  7  \w     63.00 105.00   0.50  110.00    --   95.80  77.00-180.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0432229000
_diffrn_orient_matrix_UB_12      -0.0377678000
_diffrn_orient_matrix_UB_13      -0.0142286000
_diffrn_orient_matrix_UB_21      -0.0363766000
_diffrn_orient_matrix_UB_22      0.0444754000
_diffrn_orient_matrix_UB_23      -0.0139480000
_diffrn_orient_matrix_UB_31      0.0145353000
_diffrn_orient_matrix_UB_32      -0.0009999000
_diffrn_orient_matrix_UB_33      -0.0776869000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45163
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.401
_diffrn_reflns_theta_min         3.744
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.329
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1340
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1201P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5791
_reflns_number_total             7203
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8qi00747k2.cif
_cod_data_source_block           XYP-1
_cod_original_cell_volume        13392.6(4)
_cod_database_code               4349900
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.897
_shelx_estimated_absorpt_t_min   0.875
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Zn1(0.25) Zn2(0.25) O2(0.5) O3(0.5) O4(0.25) O5(0.25) C3(0.5)
 H3(0.5) C4(0.5) H4(0.5) C6(0.5) H6(0.5) C7(0.5) H7(0.5) C15(0.5) H15(0.5)
 C16(0.5) H16(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15), C16(H16)
;
_shelx_res_checksum              42644
_shelx_hkl_checksum              36521
_shelx_fab_checksum              60335
_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 1.296
_oxdiff_exptl_absorpt_empirical_full_min 0.722