Metal‒organic frameworks assembled from flexible alicyclic carboxylate and bipyridyl ligands for sensing of nitroaromatic explosives
Zhu, Xian-Dong; Li, Yong; Zhou, Wei-Xiang; Liu, Rong-Mei; Ding, Yu-Jie; Lü, Jian; Proserpio, Davide M.; CrystEngComm 18 (2016) 4530–; doi:10.1039/C6CE00882H

data_7225070
_publ_section_title
;
 Metal--organic frameworks assembled from flexible alicyclic carboxylate
 and bipyridyl ligands for sensing of nitroaromatic explosives
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4530
_journal_paper_doi               10.1039/C6CE00882H
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C60 H60 B Cl F4 N8 O8 Re2'
_chemical_formula_weight         1515.82
_chemical_name_systematic
;

?

;
_space_group_IT_number           85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc4rg6j
_audit_creation_method           SHELXL-97
_audit_update_record
;
2000-03-09 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.0898(15)
_cell_length_b                   13.0898(15)
_cell_length_c                   16.960(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2906.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0667
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21431
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    4.283
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_refine_diff_density_max         2.048
_refine_diff_density_min         -1.844
_refine_diff_density_rms         0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.315
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2583
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          15.000
_refine_ls_shift/su_mean         0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                1816
_reflns_number_total             2583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00882h2.cif
_cod_data_source_block           21jlead
_cod_depositor_comments
'Adding full bibliography for 7225070--7225072.cif.'
_cod_database_code               7225070