A three-dimensional Cd(ii) metal‒organic framework: a bifunctional luminescence sensor for benzaldehyde and Fe2+ ions
Wu, Ming Ze; Shi, Jian Yun; Chen, Peng Yun; Tian, Li; New Journal of Chemistry 43 (2019) 10575–; doi:10.1039/C9NJ02214G

data_7058461
_publ_section_title
;
 A three-dimensional Cd(ii) metal--organic framework: a bifunctional
 luminescence sensor for benzaldehyde and Fe2+ ions
;
_journal_issue                   26
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10575
_journal_paper_doi               10.1039/C9NJ02214G
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '0.5(C44 H28 Cd2 N24 O8)'
_chemical_formula_sum            'C22 H14 Cd N12 O4'
_chemical_formula_weight         622.85
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21yzbb
_audit_creation_date             2018-05-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2019-03-26 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.086(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1685(7)
_cell_length_b                   11.3729(12)
_cell_length_c                   10.5397(7)
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8090
_cell_measurement_theta_min      2.2700
_cell_volume                     1078.49(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.32a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2740
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     22.00  84.00   1.00   11.30    --   11.08  38.00 -60.00   62
  2  \w     -9.00  85.00   1.00   11.30    --   11.08  38.00-120.00   94
  3  \w     36.00  66.00   1.00   11.30    --   11.08-178.00  60.00   30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0625698000
_diffrn_orient_matrix_UB_12      -0.0241263000
_diffrn_orient_matrix_UB_13      0.0420713000
_diffrn_orient_matrix_UB_21      0.0424105000
_diffrn_orient_matrix_UB_22      0.0054447000
_diffrn_orient_matrix_UB_23      -0.0493256000
_diffrn_orient_matrix_UB_31      0.0223574000
_diffrn_orient_matrix_UB_32      0.0572528000
_diffrn_orient_matrix_UB_33      0.0223928000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.264
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.32a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_description       block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         1901
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0280P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1446
_reflns_number_total             1901
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj02214g2.cif
_cod_data_source_block           a180522b
_cod_depositor_comments          'Adding full bibliography for 7058461.cif.'
_cod_original_cell_volume        1078.50(15)
_cod_database_code               7058461
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1-C1' = O1-C0AA = O2-C1' = O2'-C0AA
 1.25 with sigma of 0.01
 O1-C1' = O1'-C0AA
 1.23 with sigma of 0.01
3. Restrained planarity
 C2', O1', O2', C0AA
 with sigma of 0.001
 C2', O1, O2, C1'
 with sigma of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(C0AA) \\sim Ueq, Uanis(C1') \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
Uanis(O1') \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(O2') \\sim Ueq, Uanis(C0AA)
\\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.005 and sigma for terminal
atoms of 0.005
Uanis(O2) = Uanis(O2')
Uanis(C0AA) = Uanis(C1')
Uanis(O1) = Uanis(O1')
5. Others
 Sof(O1')=Sof(O2')=Sof(C0AA)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(C1')=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3'(H3'), C5'(H5'), C7'(H7'), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11')
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2018-05-22
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 7.239
_oxdiff_exptl_absorpt_empirical_full_min 0.427