Fabrication of a new metal‒organic framework for sensitive sensing of nitroaromatics and efficient dye adsorption
Wu, Wei-Ping; Wu, Jian; Liu, Jian-Qiang; Trivedi, Manoj; Kumar, Abhinav; RSC Advances 7 (2017) 54522–; doi:10.1039/C7RA11221A

data_7229627
_publ_section_title
;
 Fabrication of a new metal--organic framework for sensitive sensing of
 nitroaromatics and efficient dye adsorption
;
_journal_issue                   86
_journal_name_full               'RSC Advances'
_journal_page_first              54522
_journal_paper_doi               10.1039/C7RA11221A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C62 H62 Cd4 N6 O22'
_chemical_formula_weight         1692.77
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-06-16 deposited with the CCDC.
2017-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.0179(19)
_cell_length_b                   27.727(4)
_cell_length_c                   14.0053(19)
_cell_measurement_temperature    296(2)
_cell_volume                     5443.5(13)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0790
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            60770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.595
_diffrn_reflns_theta_min         0.734
_exptl_absorpt_coefficient_mu    0.819
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_F_000             1688
_refine_diff_density_max         2.778
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.222
_refine_ls_abs_structure_details
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         17117
_refine_ls_number_restraints     467
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0786
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1238P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                11088
_reflns_number_total             17117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra11221a2.cif
_cod_data_source_block           P21212
_cod_original_cell_volume        5443.6(13)
_cod_database_code               7229627
_shelx_shelxl_version_number     2016/6
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              89002