A luminescent metal‒organic framework as an ideal chemosensor for nitroaromatic compounds
He, Hongming; Chen, Si-Hang; Zhang, De-Yu; Yang, En-Cui; Zhao, Xiao-Jun; RSC Adv. 7 (2017) 38871–; doi:10.1039/C7RA06320B

data_7228883
_publ_section_title
;
 A luminescent metal--organic framework as an ideal chemosensor for
 nitroaromatic compounds
;
_journal_issue                   62
_journal_name_full               'RSC Adv.'
_journal_page_first              38871
_journal_paper_doi               10.1039/C7RA06320B
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C48 H30 N12 O16 Pr2'
_chemical_formula_sum            'C48 H30 N12 O16 Pr2'
_chemical_formula_weight         1312.66
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-01-24 deposited with the CCDC.
2017-07-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.374(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8728(13)
_cell_length_b                   14.1665(8)
_cell_length_c                   22.8202(12)
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      2.28
_cell_volume                     7974.4(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25484
_diffrn_reflns_point_group_measured_fraction_full 0.924
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.149
_diffrn_reflns_theta_max         25.149
_diffrn_reflns_theta_min         1.651
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  0.904
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pale
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
;
 Flack x determined using 3751 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         14286
_refine_ls_number_restraints     1892
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.053
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1181
_reflns_Friedel_coverage         0.867
_reflns_Friedel_fraction_full    0.859
_reflns_Friedel_fraction_max     0.859
_reflns_number_gt                10528
_reflns_number_total             14286
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra06320b2.cif
_cod_data_source_block           2_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7228883
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              5888
_shelx_fab_checksum              65718