Two lanthanide metal‒organic frameworks as sensitive luminescent sensors for the detection of Cr2+ and Cr2O72− in aqueous solutions
Huang, X. H.; Shi, L.; Ying, S. M.; Yan, G. Y.; Liu, L. H.; Sun, Y. Q.; Chen, Y. P.; CrystEngComm 20 (2018) 189–; doi:10.1039/C7CE01781B

data_7229607
_publ_section_title
;
 Two lanthanide metal--organic frameworks as sensitive luminescent sensors
 for the detection of Cr2+ and Cr2O72&#x2212; in aqueous solutions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              189
_journal_paper_doi               10.1039/C7CE01781B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C24 H40 Fe P2'
_chemical_formula_weight         446.35
_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_Hall  '-C 2yc'
_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_block_doi                 10.5517/cc58jvs
_audit_creation_method           SHELXL-97
_audit_update_record
;
2001-01-30 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000(17)
_cell_angle_beta                 101.2270(16)
_cell_angle_gamma                90.0000(17)
_cell_formula_units_Z            8
_cell_length_a                   16.7440(5)
_cell_length_b                   8.9870(2)
_cell_length_c                   31.9560(11)
_cell_measurement_reflns_used    599
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     4716.7(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.801
_diffrn_measured_fraction_theta_max 0.801
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            5537
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.8593
_exptl_absorpt_correction_T_min  0.8593
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0393P)^2^+3.7107P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0813
_refine_ls_wR_factor_ref         0.0839
_reflns_number_gt                5080
_reflns_number_total             5537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01781b2.cif
_cod_data_source_block           fepet
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 7229607--7229608.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c     '
_cod_database_code               7229607