An unusual (4,4)-connected 3D porous cadmium metal‒organic framework as a luminescent sensor for detection of nitrobenzene
Zhao, Shan; Lv, Xiu-Xiu; Shi, Lu-Lu; Li, Bao-Long; Wu, Bing; RSC Adv. 6 (2016) 56035–; doi:10.1039/C6RA10664A

data_7225498
_publ_section_title
;
 An unusual (4,4)-connected 3D porous cadmium metal--organic framework as
 a luminescent sensor for detection of nitrobenzene
;
_journal_issue                   61
_journal_name_full               'RSC Adv.'
_journal_page_first              56035
_journal_paper_doi               10.1039/C6RA10664A
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         '0.25(C136 H120 Cd8 N48 O40), 3.5(H2 O)'
_chemical_formula_sum            'C34 H37 Cd2 N12 O13.5'
_chemical_formula_weight         1054.56
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2016-06-01
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2016.02.24 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-01 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.241(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.108(8)
_cell_length_b                   10.673(2)
_cell_length_c                   16.641(5)
_cell_measurement_reflns_used    8526
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.0
_cell_volume                     4667(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0852
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21031
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_min         3.033
_exptl_absorpt_coefficient_mu    0.981
_exptl_absorpt_correction_T_max  0.9083
_exptl_absorpt_correction_T_min  0.6949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.200
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.259
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     313
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.256
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0857
_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^)+(0.0754P)^2^+26.6312P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1943
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3605
_reflns_number_total             4237
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra10664a2.cif
_cod_data_source_block           Revcdbtecobtz
_cod_original_formula_sum        'C34 H37 Cd2 N12 O13.50'
_cod_database_code               7225498
_shelx_estimated_absorpt_t_max   0.908
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H) groups
2. Restrained distances
 H5A-O5
 0.9 with sigma of 0.02
 H5B-O5
 0.9 with sigma of 0.02
 H5A-H5B
 1.4 with sigma of 0.02
 H5A-Cd1
 2.6 with sigma of 0.02
 H6A-O6
 0.9 with sigma of 0.02
 H6B-O6
 0.9 with sigma of 0.02
 H6A-H6B
 1.5 with sigma of 0.02
 H7C-O7
 0.9 with sigma of 0.02
 H7D-O7
 0.9 with sigma of 0.02
 H7C-H7D
 1.4 with sigma of 0.02
 H8C-O8
 0.9 with sigma of 0.02
 H8D-O8
 0.9 with sigma of 0.02
 H8C-H8D
 1.4 with sigma of 0.02
 H6B-O3
 2.05 with sigma of 0.02
 H7C-O4
 2.05 with sigma of 0.02
 H8C-O6_$4
 2.2 with sigma of 0.02
 H8D-O7
 2.4 with sigma of 0.02
3. Others
 Fixed Sof: O7(0.5) H7C(0.5) H7D(0.5) O8(0.25) H8C(0.25) H8D(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12), C15(H15)
;
_shelx_res_checksum              62529
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'