Flexible metal‒organic frameworks for the wavelength-based luminescence sensing of aqueous pH
Lv, Xiu-Liang; Xie, Lin-Hua; Wang, Bin; Zhao, Minjian; Cui, Yuanjing; Li, Jian-Rong; Journal of Materials Chemistry C 6 (2018) 10628–; doi:10.1039/C8TC03036G

data_7237445
_publ_section_title
;
 Flexible metal--organic frameworks for the wavelength-based luminescence
 sensing of aqueous pH
;
_journal_issue                   39
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10628
_journal_paper_doi               10.1039/C8TC03036G
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         '0.13(C320 H168 N8 O128 Zr24)'
_chemical_formula_sum            'C40 H21 N O16 Zr3'
_chemical_formula_weight         1045.24
_space_group_crystal_system      orthorhombic
_space_group_IT_number           71
_space_group_name_Hall           '-I 2 2'
_space_group_name_H-M_alt        'I m m m'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2017-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2017-06-11 deposited with the CCDC.
2018-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.2490(6)
_cell_length_b                   31.0425(8)
_cell_length_c                   33.0217(7)
_cell_measurement_reflns_used    5390
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9620
_cell_measurement_theta_min      3.5990
_cell_volume                     22806.9(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3376
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -96.00   -2.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.5605  125.0000 -150.0000 94

  2 omega  -49.00   33.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.5605   37.0000  150.0000 82

  3 omega    1.00   57.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.5605  -99.0000   60.0000 56

  4 omega   28.00   54.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       41.5605 -125.0000  150.0000 26

  5 omega   30.00   70.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -30.0000   90.0000 40

  6 omega   34.00   95.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -45.0000 -180.0000 61

  7 omega  136.00  170.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  125.0000   60.0000 34

  8 omega  142.00  176.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759   61.0000  -30.0000 34

  9 omega   30.00   90.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759  -30.0000    0.0000 60

 10 omega   79.00  134.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8759   61.0000  -30.0000 55
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0283014000
_diffrn_orient_matrix_UB_12      -0.0192357000
_diffrn_orient_matrix_UB_13      0.0385895000
_diffrn_orient_matrix_UB_21      -0.0616790000
_diffrn_orient_matrix_UB_22      0.0182277000
_diffrn_orient_matrix_UB_23      -0.0124355000
_diffrn_orient_matrix_UB_31      -0.0139730000
_diffrn_orient_matrix_UB_32      -0.0419390000
_diffrn_orient_matrix_UB_33      -0.0230523000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0854
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34915
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.072
_diffrn_reflns_theta_min         3.625
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.439
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_diffrn    0.609
_exptl_crystal_description       block
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.779
_refine_diff_density_min         -1.292
_refine_diff_density_rms         0.164
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         10851
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1610P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2297
_refine_ls_wR_factor_ref         0.2549
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6827
_reflns_number_total             10851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc03036g4.cif
_cod_data_source_block           3
_cod_database_code               7237445
_shelxl_version_number           2014-1
_chemical_oxdiff_formula         'Zr C O N H'
_reflns_odcompleteness_completeness 99.80
_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 N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O8) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
3.a Riding coordinates:
 N1(H1)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C4(H4), C16(H16), C3(H3), C6(H6), C20(H20), C12(H12), C17(H17),
 C10(H10), C19(H19)
;
_shelx_res_checksum              17743
_shelx_fab_checksum              33328
_olex2_submission_special_instructions 'No special instructions were received'