An uncommon 3D 3,3,4,8-c Cd(II) metal-organic framework for highly efficient luminescent sensing and organic dye adsorption: experimental and theoretical insight
Liu, Jian-Qiang; Lu, Lu; Wu, Jian; Li, Baohong; SINGH, AMITA; Kumar, Abhinav; Wang, Jun; Batten, Stuart R.; CrystEngComm  (2017) –; doi:10.1039/C7CE01638G

data_7229437
_publ_section_title
;
 An uncommon 3D 3,3,4,8-c Cd(II) metal-organic framework for highly
 efficient luminescent sensing and organic dye adsorption: experimental
 and theoretical insight
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01638G
_journal_year                    2017
_chemical_formula_moiety         '0.5(C176 H80 Cd10 O64)'
_chemical_formula_sum            'C88 H40 Cd5 O32'
_chemical_formula_weight         2171.20
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2017-08-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2017-08-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.2350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.3011(10)
_cell_length_b                   18.6188(12)
_cell_length_c                   27.6436(18)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.395
_cell_measurement_theta_min      2.313
_cell_volume                     7724.4(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_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  0.0472
_diffrn_reflns_av_unetI/netI     0.0671
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            46064
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.598
_diffrn_reflns_theta_min         1.502
_exptl_absorpt_coefficient_mu    0.724
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/3 (Bruker,2014/3) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0445 after correction.
The Ratio of minimum to maximum transmission is 0.8145.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.933
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.165
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         17521
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0991
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1262P)^2^+23.8780P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2264
_refine_ls_wR_factor_ref         0.2449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11564
_reflns_number_total             17521
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01638g2.cif
_cod_data_source_block           2
_cod_database_code               7229437
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_max   0.925
_shelx_estimated_absorpt_t_min   0.887
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 C24, C43, O12, O11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C24 \\sim C43 \\sim O12 \\sim O11: within 2A with sigma of 0.004 and sigma for
terminal atoms of 0.008
4.a Aromatic/amide H refined with riding coordinates:
 C40(H40), C36(H36), C16(H16), C3(H3), C1(H1), C5(H5), C38(H38), C14(H14),
 C33(H33), C27(H27), C18(H18), C34(H34), C31(H31), C23(H23), C12(H12), C11(H11),
  C30(H30), C25(H25), C9(H9), C8(H8)
;
_olex2_submission_special_instructions 'No special instructions were received'