Bifunctional Sr(II)-based coordination polymer for sensing of Ba(II)/nitroaromatic compounds and supercapacitor applications.
Firdaus, Shama; Waris, ?; Tameem, Mohd; Ali, Arif; Dilshad, Sumra; Ahmad, Musheer; Khan, Mohammad Zain; Ali, Farman; Ahmad, Aiman; Dalton transactions (Cambridge, England : 2003) 54 (2025) 12391–12404; doi:10.1039/d5dt00731c

data_7719097
_publ_section_title
;
 Bifunctional Sr(II)-based coordination polymer for sensing of
 Ba(II)/nitroaromatic compounds and supercapacitor applications.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12391
_journal_page_last               12404
_journal_paper_doi               10.1039/d5dt00731c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C7 H7 N O6 Sr'
_chemical_formula_sum            'C7 H7 N O6 Sr'
_chemical_formula_weight         288.75
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2023-02-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-02-23 deposited with the CCDC.	2025-07-14 downloaded from the CCDC.
;
_cell_angle_alpha                88.6280(10)
_cell_angle_beta                 71.2940(10)
_cell_angle_gamma                72.0430(10)
_cell_formula_units_Z            2
_cell_length_a                   7.91410(10)
_cell_length_b                   8.00640(10)
_cell_length_c                   8.08520(10)
_cell_measurement_reflns_used    7119
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.9170
_cell_measurement_theta_min      2.3111
_cell_volume                     460.008(11)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.9626
_diffrn_measured_fraction_theta_max 0.9626
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26681
_diffrn_reflns_theta_full        27.3797
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    5.869
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.0845
_exptl_crystal_description       block
_exptl_crystal_F_000             281.0449
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.3726
_refine_diff_density_min         -0.3318
_refine_diff_density_rms         0.0815
_refine_ls_d_res_high            0.7727
_refine_ls_d_res_low             7.6316
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0508
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    9
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0508
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0188
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.1815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0430
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -9
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1885
_reflns_number_total             2007
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5dt00731c2.cif
_cod_data_source_block           SA-2
_cod_depositor_comments          'Adding full bibliography for 7719097.cif.'
_cod_database_code               7719097
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
3.a Rotating group:
 O6(H6a,H6b)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'