Dual-Emitting Eu(III)-Cu(II) Heterometallic-Organic Framework: Simultaneous, Selective, and Sensitive Detection of Hydrogen Sulfide and Ascorbic Acid in a Wide Range.
Zheng, Xubin; Fan, Ruiqing; Song, Yang; Xing, Kai; Wang, Ping; Yang, Yulin; ACS applied materials & interfaces 10 (2018) 32698–32706; doi:10.1021/acsami.8b11367

data_4515425
_publ_section_title
;
 Dual-Emitting Eu(III)-Cu(II) Heterometallic-Organic Framework:
 Simultaneous, Selective, and Sensitive Detection of Hydrogen Sulfide and
 Ascorbic Acid in a Wide Range.
;
_journal_issue                   38
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              32698
_journal_page_last               32706
_journal_paper_doi               10.1021/acsami.8b11367
_journal_volume                  10
_journal_year                    2018
_chemical_formula_sum            'C30 H18 Cu2 Eu2 N4 O29'
_chemical_formula_weight         1329.48
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.47(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.812(6)
_cell_length_b                   6.6120(13)
_cell_length_c                   21.508(4)
_cell_measurement_reflns_used    4508
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.96
_cell_volume                     3908.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       37
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_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37017
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.96
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.353
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         5.573
_refine_diff_density_min         -3.116
_refine_diff_density_rms         0.643
_refine_ls_extinction_coef       0.00071(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0459
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0667P)^2^+71.2104P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                3763
_reflns_number_total             4491
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am8b11367_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3908.4(13)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4515425