Rapid and reliable triple-emissive detection of 2,6-dichloro-4-nitroaniline as a pesticide based on a high-nuclear Cd(II)-Sm(III) nanocluster
Leng, Xilong; Yang, Xiaoping; Ma, Yanan; Wang, Chengri; Li, Hao; Zhang, Zhen; Yang, Keqin; Schipper, Desmond; Dalton Transactions  (2022) –; doi:10.1039/D2DT02901D

data_7711452
_publ_section_title
;
 Rapid and reliable triple-emissive detection of
 2,6-dichloro-4-nitroaniline as a pesticide based on a high-nuclear
 Cd(II)-Sm(III) nanocluster
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02901D
_journal_year                    2022
_chemical_formula_sum            'C550 H641 Br40 Cd44 Cl31 N40 O190 Sm12'
_chemical_formula_weight         21897.18
_chemical_name_systematic        'Cd-Sm nanocluster'
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2022-07-15 deposited with the CCDC.	2022-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                66.8070(10)
_cell_angle_beta                 86.3940(10)
_cell_angle_gamma                77.2980(10)
_cell_formula_units_Z            2
_cell_length_a                   25.5669(14)
_cell_length_b                   42.314(2)
_cell_length_c                   44.056(3)
_cell_measurement_reflns_used    72166
_cell_measurement_temperature    190(1)
_cell_measurement_theta_max      27.9652
_cell_measurement_theta_min      1.2015
_cell_volume                     42723(4)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      190(1)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Mercury2 (2x2 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710747
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.4941
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            148186
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    3.911
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'DENZO and Scalepack (Otwinoski and Minor, 1997)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             21048
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         2.234
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     8044
_refine_ls_number_reflns         148186
_refine_ls_number_restraints     5586
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.2228
_refine_ls_R_factor_gt           0.0952
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1434P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.2455
_reflns_number_gt                81282
_reflns_number_total             148186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt02901d2.cif
_cod_data_source_block           Cd44Sm12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        42722(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7711452