Diverse isostructural MOFs by postsynthetic metal node metathesis: anionic-to-cationic framework conversion, luminescence and separation of dyes
Seth, Soana; Savitha, Govardhan; Moorthy, Jarugu Narasimha; Journal of Materials Chemistry A 3 (2015) 22915–; doi:10.1039/C5TA04551G

data_7236087
_publ_section_title
;
 Diverse isostructural MOFs by postsynthetic metal node metathesis:
 anionic-to-cationic framework conversion, luminescence and separation of
 dyes
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              22915
_journal_paper_doi               10.1039/C5TA04551G
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C44 H30 Cd0.04  O12 Zn1.46'
_chemical_formula_sum            'C44 H30 Cd0.04 O12 Zn1.46'
_chemical_formula_weight         850.74
_chemical_name_systematic
3,3',5,5'-tetrakis(p-carboxyphenyl)-2,2',6,6'-tetramethoxy-1,1'-biphenyl
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/5
_audit_update_record
;
2015-02-06 deposited with the CCDC.
2015-10-01 downloaded from the CCDC.
;
_cell_angle_alpha                105.732(6)
_cell_angle_beta                 106.553(6)
_cell_angle_gamma                104.405(7)
_cell_formula_units_Z            2
_cell_length_a                   15.116(5)
_cell_length_b                   15.393(5)
_cell_length_c                   18.225(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3660(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/5 (Sheldrick, 2014)'
_computing_structure_solution    SHELX-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.873
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0768
_diffrn_reflns_av_unetI/netI     0.3038
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.873
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22314
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.371
_diffrn_reflns_theta_min         1.254
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.529
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.772
_exptl_crystal_description       prism
_exptl_crystal_F_000             870
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.716
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       0.0004(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.826
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         16003
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.826
_refine_ls_R_factor_all          0.2040
_refine_ls_R_factor_gt           0.0987
_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^)+(0.1017P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2304
_refine_ls_wR_factor_ref         0.2641
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4407
_reflns_number_total             16003
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ta04551g2.cif
_cod_data_source_block           Zn@MOF
_cod_original_formula_sum        'C44 H30 Cd0.04  O12 Zn1.46'
_cod_database_code               7236087
_shelxl_version_number           2014/5
_shelx_res_checksum              1895