Bifunctional bis(2-carboxyethyl)isocyanurate crystal for high-performance photocatalytic degradation of rose bengal dye and luminescence sensing of PO43−, NO3−, Cl−, Cr2O72− and F− ions
Singh, Priyanka; Ahmad, Musheer; Siddiqui, Kafeel Ahmad; CrystEngComm 25 (2023) 245–266; doi:10.1039/D2CE01387H

data_7245871
_publ_section_title
;
 Bifunctional bis(2-carboxyethyl)isocyanurate crystal for high-performance
 photocatalytic degradation of rose bengal dye and luminescence sensing of
 PO43&#x2212;, NO3&#x2212;, Cl&#x2212;, Cr2O72&#x2212; and F&#x2212; ions
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              245
_journal_page_last               266
_journal_paper_doi               10.1039/D2CE01387H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_sum            'C9 H11 N3 O7'
_chemical_formula_weight         273.21
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
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_audit_update_record
;
2022-10-07 deposited with the CCDC.	2022-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_volume                     1136.62(6)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      273(2)
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_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
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_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_l_max       16
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_max         27.195
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_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_description       Block
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.190
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_exptl_transmission_factor_min   0.956
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.224
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1235
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_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.8063P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1455
_refine_ls_wR_factor_ref         0.1620
_reflns_Friedel_coverage         0.000
_reflns_number_gt                945
_reflns_number_total             1235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01387h2.cif
_cod_data_source_block           shelx
_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.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7245871.cif.
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245871
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              60216
_shelx_hkl_checksum              16569