Efficient detection of Cr3+ and Cr2O72− using a Zn(ii) luminescent metal‒organic framework
Guo, Qi; Ma, Tingting; Zhou, Liuqing; Ma, Jing-xin; Yang, Jinhui; Yang, Qingfeng; New Journal of Chemistry 44 (2020) 7293–7299; doi:10.1039/C9NJ05999G

data_7059448
_publ_section_title
;
 Efficient detection of Cr3+ and Cr2O72&#x2212; using a Zn(ii) luminescent
 metal--organic framework
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7293
_journal_page_last               7299
_journal_paper_doi               10.1039/C9NJ05999G
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'C29 H18 O10 Zn2'
_chemical_formula_weight         657.21
_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_Hall           'I -4 2'
_space_group_name_H-M_alt        'I -4 2 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-07-26 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8435(4)
_cell_length_b                   18.8435(4)
_cell_length_c                   35.3142(12)
_cell_measurement_reflns_used    6168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.479
_cell_measurement_theta_min      4.175
_cell_volume                     12539.3(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            13571
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.479
_diffrn_reflns_theta_min         2.658
_exptl_absorpt_coefficient_mu    1.164
_exptl_absorpt_correction_T_max  0.631
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.696
_exptl_crystal_description       block
_exptl_crystal_F_000             6534
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.016
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.47(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         6210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0515
_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^)+(0.1012P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                5032
_reflns_number_total             6210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05999g2.cif
_cod_data_source_block           zn0408_sq
_cod_depositor_comments
;Adding full bibliography for 7059448.cif.

 Adding full bibliography for 7059448.cif.
;
_cod_original_cell_volume        12539.3(7)
_cod_original_formula_sum        'C29 H18 O10 Zn2 '
_cod_database_code               7059448
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.600
_shelx_estimated_absorpt_t_max   0.652
_shelx_res_checksum              16735
_shelx_fab_checksum              96971