Cadmium-Based Metal-Organic Framework as a Highly Selective and Sensitive Ratiometric Luminescent Sensor for Mercury(II).
Wu, Pengyan; Liu, Yanhong; Liu, Yi; Wang, Jingru; Li, Yang; Liu, Wei; Wang, Jian; Inorganic chemistry 54 (2015) 11046–11048; doi:10.1021/acs.inorgchem.5b01758

data_4346603
_publ_section_title
;
 Cadmium-Based Metal-Organic Framework as a Highly Selective and Sensitive
 Ratiometric Luminescent Sensor for Mercury(II).
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11046
_journal_page_last               11048
_journal_paper_doi               10.1021/acs.inorgchem.5b01758
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C18 H15 Cd1.5 O13'
_chemical_formula_weight         607.90
_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_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.050(5)
_cell_angle_beta                 109.127(6)
_cell_angle_gamma                90.079(5)
_cell_formula_units_Z            2
_cell_length_a                   9.9428(8)
_cell_length_b                   10.4394(8)
_cell_length_c                   14.5779(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1358.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  '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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9375
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.238
_exptl_absorpt_correction_T_max  0.8266
_exptl_absorpt_correction_T_min  0.8079
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4729
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0617
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0895P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1736
_reflns_number_gt                3349
_reflns_number_total             4729
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01758_si_001.cif
_cod_data_source_block           1_sq_d
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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        1358.80(19)
_cod_original_sg_symbol_H-M      'P-1   '
_cod_original_formula_sum        'C18 H15 Cd1.50 O13'
_cod_database_code               4346603