An uncommon (5,5)-connected 3D metal organic material for selective and sensitive sensing of nitroaromatics and ferric ion: experimental studies and theoretical analysis
Liu, Jian-Qiang; SINGH, AMITA; Kumar, Abhinav; Wu, Xiren; Wang, Jun; Batten, Stuart R.; Li, Baohong; CrystEngComm  (2017) –; doi:10.1039/C7CE00912G

data_7228389
_publ_section_title
;
 An uncommon (5,5)-connected 3D metal organic material for selective and
 sensitive sensing of nitroaromatics and ferric ion: experimental studies
 and theoretical analysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00912G
_journal_year                    2017
_chemical_formula_sum            'C23 H9 O11 Zn2'
_chemical_formula_weight         592.04
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-04-25 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.0940(6)
_cell_length_b                   12.7134(5)
_cell_length_c                   33.9463(14)
_cell_measurement_reflns_used    4812
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.23
_cell_volume                     3924.7(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       APEX
_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-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.834
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0865
_diffrn_reflns_Laue_measured_fraction_full 0.834
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5712
_diffrn_reflns_point_group_measured_fraction_full 0.629
_diffrn_reflns_point_group_measured_fraction_max 0.600
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.285
_diffrn_reflns_theta_min         5.519
_exptl_absorpt_coefficient_mu    1.834
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.002
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0
_exptl_transmission_factor_min   0
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.160
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.24(9)
_refine_ls_extinction_coef       0.0027(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0878
_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^)+(0.1906P)^2^+1.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2365
_refine_ls_wR_factor_ref         0.2531
_reflns_Friedel_coverage         0.325
_reflns_Friedel_fraction_full    0.360
_reflns_Friedel_fraction_max     0.338
_reflns_number_gt                4038
_reflns_number_total             4743
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce00912g2.cif
_cod_data_source_block           Zn
_cod_database_code               7228389
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.688
_shelx_estimated_absorpt_t_max   0.882
_shelx_res_checksum              63499