A porous two-dimensional Zn(II)-coordination polymer exhibiting SC-SC transmetalation with Cu(II):efficient heterogeneous catalysis for the Henry reaction and detection of nitro explosives
Gupta, Mayank; De, Dinesh; Pal, Sanchari; Pal, Tapan Kumar; Tomar, Kapil; Dalton Trans.  (2017) –; doi:10.1039/C7DT01074E

data_7043037
_publ_section_title
;
 A porous two-dimensional Zn(II)-coordination polymer exhibiting SC-SC
 transmetalation with Cu(II):efficient heterogeneous catalysis for the
 Henry reaction and detection of nitro explosives
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01074E
_journal_year                    2017
_chemical_formula_moiety         'C96 H88 Cu8 N8 O34'
_chemical_formula_sum            'C96 H88 Cu8 N8 O34'
_chemical_formula_weight         2406.15
_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
_audit_creation_method           SHELXL-2016/4
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2017-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.521(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1157(15)
_cell_length_b                   20.9966(17)
_cell_length_c                   35.435(3)
_cell_measurement_reflns_used    102
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.45
_cell_volume                     14100(2)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_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  0.0739
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            175874
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.149
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_description       block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
?
;
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.615
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1317
_refine_ls_number_reflns         26222
_refine_ls_number_restraints     389
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0518
_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^)+(0.0790P)^2^+2.8407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17840
_reflns_number_total             26222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt01074e2.cif
_cod_data_source_block           26sepc
_cod_original_cell_volume        14100.0(2)
_cod_database_code               7043037
_shelx_shelxl_version_number     2016/4
_shelx_res_checksum              33837