Selective fluorescent sensing and photocatalytic properties of three MOFs based on naphthalene-1,4-dicarboxylic acid and 2,4,5-tri(4-pyridyl)-imidazole
Wang, Jun-Jie; Zhang, Ren-Chun; Cao, Ya-Li; Li, Yan-Ang; Wang, Yi-Ran; Wang, Qing-Lun; New Journal of Chemistry 42 (2018) 3551–; doi:10.1039/C7NJ03530F

data_7056929
_publ_section_title
;
 Selective fluorescent sensing and photocatalytic properties of three MOFs
 based on naphthalene-1,4-dicarboxylic acid and
 2,4,5-tri(4-pyridyl)-imidazole
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3551
_journal_paper_doi               10.1039/C7NJ03530F
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C84 H50 N10 O16 Zn4'
_chemical_formula_weight         1716.82
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc1j4sdv
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-06-03 deposited with the CCDC.
2018-01-24 downloaded from the CCDC.
;
_cell_angle_alpha                65.56(3)
_cell_angle_beta                 66.40(3)
_cell_angle_gamma                64.63(3)
_cell_formula_units_Z            2
_cell_length_a                   17.855(4)
_cell_length_b                   19.680(4)
_cell_length_c                   20.206(4)
_cell_measurement_reflns_used    5537
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.00
_cell_measurement_theta_min      2.26
_cell_volume                     5622(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0900
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43014
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.014
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1055
_refine_ls_number_reflns         19745
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.892
_refine_ls_R_factor_all          0.0829
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1244
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                11395
_reflns_number_total             19745
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c7nj03530f2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7056929--7056931.cif.
;
_cod_original_cell_volume        5621.5(19)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7056929