Two lanthanoid-carboxylate directed coordination polymers for the luminescent selective detection of Fe3+ and meta-nitroaniline in aqueous solution
Nisa, Zaib ul; Ahmad, Musheer; Sheikh, Haq Nawaz; New Journal of Chemistry 48 (2024) 3100–3109; doi:10.1039/D3NJ05433K

data_7063076
_publ_section_title
;
 Two lanthanoid-carboxylate directed coordination polymers for the
 luminescent selective detection of Fe3+ and meta-nitroaniline in aqueous
 solution
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3100
_journal_page_last               3109
_journal_paper_doi               10.1039/D3NJ05433K
_journal_volume                  48
_journal_year                    2024
_chemical_formula_sum            'C8 H9 Gd N2 O9'
_chemical_formula_weight         434.42
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-16 deposited with the CCDC.	2024-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.378(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_b                   10.217(3)
_cell_length_c                   10.524(3)
_cell_measurement_reflns_used    1298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      2.91
_cell_volume                     1154.0(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.985
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_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10118
_diffrn_reflns_point_group_measured_fraction_full 0.985
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_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.179
_exptl_absorpt_coefficient_mu    5.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.500
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.140
_exptl_transmission_factor_max   0.444
_exptl_transmission_factor_min   0.167
_refine_diff_density_max         4.498
_refine_diff_density_min         -0.972
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         2010
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0410
_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^)+(0.0282P)^2^+21.8611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1768
_reflns_number_total             2010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj05433k2.cif
_cod_data_source_block           shelx_CCDC1
_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/current/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1154.0(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063076
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.171
_shelx_estimated_absorpt_t_max   0.497
_shelx_res_checksum              79140