Near sunlight continuous broadband white-light emission by single-phase Zn(ii)-1,3,5-benzenetricarboxylate MOFs.
Wang, Ce; Yin, Zheng; Ma, Wei-Min; Li, Xi-Yao; Cao, Li-Hui; Cheng, Yu; Yu, Xin-Yu; Ma, Yang-Min; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14966–14970; doi:10.1039/c9dt03388b

data_7701060
_publ_section_title
;
 Near sunlight continuous broadband white-light emission by single-phase
 Zn(ii)-1,3,5-benzenetricarboxylate MOFs.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14966
_journal_page_last               14970
_journal_paper_doi               10.1039/c9dt03388b
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety
'C126 H74 N4 O82 Zn16, 17(C4 H9 N O), 6(C2 H8 N)'
_chemical_formula_sum            'C202 H273 N26 O98 Zn16'
_chemical_formula_weight         5679.99
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-08-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-08-29 deposited with the CCDC.    2019-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.0770(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.8753(3)
_cell_length_b                   24.4464(2)
_cell_length_c                   32.1563(3)
_cell_measurement_reflns_used    56438
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8710
_cell_measurement_theta_min      2.4170
_cell_volume                     25748.2(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.34b (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.963
_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     15.00  57.00   0.25    2.00    --   43.18  77.00  30.00  168
  2  \w     83.00 118.00   0.25    8.00    --  109.88  77.00 120.00  140
  3  \w    144.00 178.00   0.25    8.00    --  109.88  77.00 120.00  136
  4  \w    141.00 174.00   0.25    8.00    --  109.88  61.00 -60.00  132
  5  \w     92.00 169.00   0.25    8.00    --  109.88  61.00-120.00  308
  6  \w     90.00 178.00   0.25    8.00    --  109.88  61.00-180.00  352
  7  \w     97.00 123.00   0.25    8.00    --  109.88  61.00 -60.00  104
  8  \w     38.00 128.00   0.25    8.00    --  109.88 -61.00-180.00  360
  9  \w     44.00 126.00   0.25    8.00    --  109.88 -61.00  30.00  328
 10  \w     37.00 115.00   0.25    8.00    --  109.88 -77.00  30.00  312
 11  \w    -68.00  31.00   0.25    2.00    --  -43.18  77.00  90.00  396
 12  \w    -69.00  25.00   0.25    2.00    --  -43.18  77.00 -30.00  376
 13  \w    -91.00 -14.00   0.25    2.00    --  -43.18 -77.00-150.00  308
 14  \w    -86.00 -61.00   0.25    8.00    --  -90.25 -77.00 -90.00  100
 15  \w   -118.00 -92.00   0.25    8.00    --  -90.25 -77.00 -90.00  104
 16  \w   -148.00 -78.00   0.25    8.00    --  -90.25 -61.00   0.00  280
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0447848000
_diffrn_orient_matrix_UB_12      -0.0088057000
_diffrn_orient_matrix_UB_13      -0.0073424000
_diffrn_orient_matrix_UB_21      0.0107762000
_diffrn_orient_matrix_UB_22      -0.0576147000
_diffrn_orient_matrix_UB_23      0.0208061000
_diffrn_orient_matrix_UB_31      0.0095302000
_diffrn_orient_matrix_UB_32      0.0238847000
_diffrn_orient_matrix_UB_33      0.0476300000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            150740
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.223
_diffrn_reflns_theta_min         2.352
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.34b (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    1.090
_exptl_crystal_description       block
_exptl_crystal_F_000             8492
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.419
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.228
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2174
_refine_ls_number_reflns         51918
_refine_ls_number_restraints     232
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.1358
_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^)+(0.5600P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5146
_refine_ls_wR_factor_ref         0.5325
_reflns_Friedel_coverage         0.000
_reflns_number_gt                45895
_reflns_number_total             51918
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt03388b2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7701060.cif.'
_cod_database_code               7701060
_publcif_datablock.id            {af335dbb-2923-41cd-ac62-5d96316a016c}
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.781
_shelx_estimated_absorpt_t_min   0.562
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4-C123 = N4-C124 = N5-C125 = N5-C126 = N6-C127 = N6-C128 = N8-C136 = N8-C135
 1.45 with sigma of 0.01
 C123-C124 = C125-C126 = C127-C128 = C131-C132
 2.42 with sigma of 0.01
 C115-O77 = C111-O76
 1.207 with sigma of 0.001
 C115-C116 = C111-C112
 1.521 with sigma of 0.001
 N2-C115 = N2-C117 = N2-C118
 1.4 with sigma of 0.001
 N1-C111 = N1-C113 = N1-C114
 1.4 with sigma of 0.001
 N7-C131 = N7-C132
 1.4 with sigma of 0.001
 N1-O76 = N2-O77 = N3-O78
 2.27 with sigma of 0.001
 N1-C112 = N2-C116
 2.47 with sigma of 0.001
 O77-C116 = O76-C112
 2.37 with sigma of 0.001
 C117-C118 = C113-C114 = C131-C132
 2.43 with sigma of 0.001
3. Restrained planarity
 O76, N1, C111, C112, C113, C114
 with sigma of 0.01
 O77, N2, C115, C116, C117, C118
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C111) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C113) \\sim Ueq,
Uanis(C114) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq,
Uanis(C118) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C123) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq,
Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq, Uanis(C128) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C131) \\sim Ueq, Uanis(C132) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N5) \\sim Ueq: with sigma of
0.002 and sigma for terminal atoms of 0.004
Uanis(N3) \\sim Ueq, Uanis(O78) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.005
Uanis(O13) \\sim Ueq, Uanis(O42) \\sim Ueq, Uanis(O46) \\sim Ueq, Uanis(O48)
\\sim Ueq, Uanis(O80) \\sim Ueq, Uanis(O81) \\sim Ueq, Uanis(O36) \\sim Ueq:
with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Secondary CH2 refined with riding coordinates:
 C110(H11A,H11B), N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C12(H12), C14(H14), C16(H16), C21(H21), C23(H23),
 C25(H25), C30(H30), C32(H32), C34(H34), C39(H39), C41(H41), C43(H43), C48(H48),
  C50(H50), C52(H52), C57(H57), C59(H59), C61(H61), C66(H66), C68(H68),
 C70(H70), C75(H75), C77(H77), C79(H79), C84(H84), C86(H86), C88(H88), C93(H93),
  C95(H95), C97(H97), C102(H102), C104(H104), C106(H106)
5.c Idealised Me refined as rotating group:
 C112(H11C,H11D,H11E), C113(H11F,H11G,H11H), C114(H11I,H11J,H11K), C116(H11L,
 H11M,H11N), C117(H11O,H11P,H11Q), C118(H11R,H11S,H11T), C120(H12A,H12B,H12C),
 C121(H12D,H12E,H12F), C122(H12G,H12H,H12I), C130(H13A,H13B,H13C), C131(H13D,
 H13E,H13F), C132(H13G,H13H,H13I), C134(H13J,H13K,H13L), C135(H13M,H13N,H13O),
 C136(H13P,H13Q,H13R), C123(H12J,H12K,H12L), C124(H12M,H12N,H12O), C125(H12P,
 H12Q,H12R), C126(H12S,H12T,H12U), C127(H12V,H12W,H12X), C128(H12Y,H,HA)
;
_shelx_res_checksum              61656
_shelx_fab_checksum              69929
_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 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.736
_publcif_funding_html
;
;