A stable 3D Cd(ii) metal‒organic framework for highly sensitive detection of Cu2+ ions and nitroaromatic explosives
Du, Jian-Long; Gao, Ju-Ping; Li, Chao-Ping; Zhang, Xiao-Ying; Hou, Jin-Xin; Jing, Xu; Mu, Ya-Juan; Li, Li-Jun; RSC Adv. 7 (2017) 49618–; doi:10.1039/C7RA08977E

data_7229400
_publ_section_title
;
 A stable 3D Cd(ii) metal--organic framework for highly sensitive
 detection of Cu2+ ions and nitroaromatic explosives
;
_journal_issue                   78
_journal_name_full               'RSC Adv.'
_journal_page_first              49618
_journal_paper_doi               10.1039/C7RA08977E
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C42 H30 Cd3 N2 O17, 4(H2 O)'
_chemical_formula_sum            'C42 H38 Cd3 N2 O21'
_chemical_formula_weight         1243.94
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2017-09-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-10-18 deposited with the CCDC.
2017-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.038(2)
_cell_length_b                   20.632(3)
_cell_length_c                   29.069(4)
_cell_measurement_reflns_used    9021
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.31
_cell_volume                     10219(2)
_computing_data_collection       'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            64222
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         1.701
_exptl_absorpt_coefficient_mu    1.313
_exptl_absorpt_correction_T_max  0.9258
_exptl_absorpt_correction_T_min  0.7535
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_description       plate
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.927
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10651
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1074P)^2^+25.6317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7271
_reflns_number_total             10651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra08977e2.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        10218(2)
_cod_database_code               7229400
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O6W) \\sim Ueq, Uanis(O5W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 O1, O2, C1, C19, O2A, C19A, O1A, Cd5A, Cd5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Cd4(0.25) Cd5(0.25) O1(0.5) O2(0.5) O5W(0.25) O7W(0.5) C19(0.5)
 Cd5A(0.25) O6W(0.25) O2A(0.5) C19A(0.5) O1A(0.5) Cd4A(0.25)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C18(H18), C23(H23), C24(H24), C27(H27), C28(H28), C30(H30), C31(H31),
  C33(H33), C34(H34), C36(H36), C39(H39)
;
_shelx_res_checksum              89373
_shelx_fab_checksum              59556
_olex2_submission_special_instructions 'No special instructions were received'