Simple One-Pot Preparation of a Rapid Response AIE Fluorescent Metal-Organic Framework.
Rouhani, Farzaneh; Morsali, Ali; Retailleau, Pascal; ACS applied materials & interfaces 10 (2018) 36259–36266; doi:10.1021/acsami.8b12404

data_4515322
_publ_section_title
;
 Simple One-Pot Preparation of a Rapid Response AIE Fluorescent
 Metal-Organic Framework.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              36259
_journal_page_last               36266
_journal_paper_doi               10.1021/acsami.8b12404
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         'C22 H18 Cd N4 O4, C3 H7 N O'
_chemical_formula_sum            'C25 H25 Cd N5 O5'
_chemical_formula_weight         587.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.9659(5)
_cell_length_b                   19.2044(7)
_cell_length_c                   19.2173(8)
_cell_measurement_reflns_used    9296
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0800
_cell_measurement_theta_min      3.6790
_cell_volume                     5154.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'HPAD DEctris Pilatus200K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.936
_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  69.00   0.50   20.00    --   -0.30  57.00 -60.00   52
  2  \w     42.00  68.00   0.50   20.00    --   -0.30  57.00 150.00   52
  3  \w    -26.00  89.00   0.50   20.00    --   -0.30  57.00  30.00  230
  4  \w      1.00  13.50   0.50   20.00    --   -0.30  57.00-150.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'RIGAKU XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0443233000
_diffrn_orient_matrix_UB_12      -0.0109864000
_diffrn_orient_matrix_UB_13      -0.0142718000
_diffrn_orient_matrix_UB_21      0.0235760000
_diffrn_orient_matrix_UB_22      0.0098190000
_diffrn_orient_matrix_UB_23      0.0311628000
_diffrn_orient_matrix_UB_31      -0.0075021000
_diffrn_orient_matrix_UB_32      -0.0338812000
_diffrn_orient_matrix_UB_33      0.0137052000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            59457
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.717
_diffrn_reflns_theta_min         3.657
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Rigaku mm003'
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_description       cobblestone
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0382P)^2^+7.4038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1054
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5600
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b12404_si_004.cif
_cod_data_source_block           TMU-40(Cd)
_cod_database_code               4515322
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              29396
_shelx_hkl_checksum              97594