Mechanistic Insight into Pb2+ and Hg2+ Ions Sensing using Cobalt-based Coordination Polymer in Aqueous Phase
Mandal, Sukhendu; Nath, Akashdeep; Gaikwad, Diti; Dalton Transactions  (2023) –; doi:10.1039/D3DT00479A

data_7712633
_publ_section_title
;
 Mechanistic Insight into Pb2+ and Hg2+ Ions Sensing using Cobalt-based
 Coordination Polymer in Aqueous Phase
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00479A
_journal_year                    2023
_chemical_formula_moiety         'C37 H24 Co N4 O6, H2 O, C2 N O'
_chemical_formula_sum            'C39 H26 Co N5 O8'
_chemical_formula_weight         751.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2022-12-26
_audit_creation_method
;
Olex2 1.5-beta
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-01-30 deposited with the CCDC.	2023-03-15 downloaded from the CCDC.
;
_cell_angle_alpha                75.989(3)
_cell_angle_beta                 80.082(3)
_cell_angle_gamma                71.663(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4934(4)
_cell_length_b                   12.7660(4)
_cell_length_c                   15.1031(6)
_cell_measurement_reflns_used    5912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      134.102
_cell_measurement_theta_min      6.064
_cell_volume                     1676.56(12)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17702
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.051
_diffrn_reflns_theta_max         67.051
_diffrn_reflns_theta_min         3.032
_exptl_absorpt_coefficient_mu    4.559
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.396
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0929P)^2^+2.9778P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1728
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5343
_reflns_number_total             5912
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt00479a2.cif
_cod_data_source_block           210819c_auto
_cod_database_code               7712633
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.712
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C19-N2
 1.485 with sigma of 0.02
 N2-C37
 1.35 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C19 \\sim N2 \\sim C37 \\sim O7: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002 within 2A
4.a Free rotating group:
 O3(H3A,H3B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C12(H12), C14(H14), C18(H18), C20(H20), C24(H24), C26(H26),
 C30(H30), C38(H38), C5(H5), C21(H21), C11(H11), C23(H23), C3(H3), C25(H25),
 C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C31(H31), C2(H2)
4.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_shelx_res_checksum              65511
_shelx_hkl_checksum              13998
_olex2_submission_special_instructions 'No special instructions were received'