Structural and anionic effects of microcrystalline Zn-CPs on 4-nitrophenol sensing performances
Lee, Hyemin; Kim, Min-Yeong; Lee, Haeri; RSC Advances 12 (2022) 12957–12966; doi:10.1039/D2RA01239A

data_7244881
_publ_section_title
;
 Structural and anionic effects of microcrystalline Zn-CPs on
 4-nitrophenol sensing performances
;
_journal_issue                   21
_journal_name_full               'RSC Advances'
_journal_page_first              12957
_journal_page_last               12966
_journal_paper_doi               10.1039/D2RA01239A
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C30 H36 N12 Zn, 2(Cl O4)'
_chemical_formula_sum            'C30 H36 Cl2 N12 O8 Zn'
_chemical_formula_weight         828.98
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-04-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   12.3005(17)
_cell_length_b                   12.3005(17)
_cell_length_c                   6.7310(14)
_cell_measurement_reflns_used    23151
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.425
_cell_measurement_theta_min      0.372
_cell_volume                     882.0(3)
_computing_cell_refinement       HKL3000sm
_computing_data_collection       'PAL BL2D-SMDC Program'
_computing_data_reduction        HKL3000sm
_computing_structure_refinement  SHELXL
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.650
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        22.955
_diffrn_reflns_theta_max         26.991
_diffrn_reflns_theta_min         1.748
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.052
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0563P)^2^+0.3133P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1570
_reflns_number_total             1687
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra01239a2.cif
_cod_data_source_block           02-ClO4_a
_cod_database_code               7244881
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.984
_shelx_res_checksum              44017