Mo(vi) complexes of amide–imine conjugates for tuning the selectivity of fluorescence recognition of Y(iii) vs. Pb(ii)
Chatterjee, Sudeshna; Ta, Sabyasachi; Khanra, Somnath; Das, Debasis; RSC Advances 12 (2022) 33293–33303; doi:10.1039/D2RA06035C

data_7245874
_publ_section_title
;
 Mo(vi) complexes of amide--imine conjugates for tuning the selectivity of
 fluorescence recognition of Y(iii) vs. Pb(ii)
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              33293
_journal_page_last               33303
_journal_paper_doi               10.1039/D2RA06035C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C20 H17 Mo N2 O5'
_chemical_formula_sum            'C20 H17 Mo N2 O5'
_chemical_formula_weight         461.30
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     direct
_audit_creation_date             2017-06-09
_audit_creation_method
;
Olex2 1.2
(compiled Mar 28 2017 19:26:29 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-02-26 deposited with the CCDC.	2022-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.051(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7042(4)
_cell_length_b                   16.2189(8)
_cell_length_c                   14.9336(7)
_cell_volume                     1824.89(16)
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.9984
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            48300
_diffrn_reflns_theta_full        29.1845
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.754
_exptl_crystal_density_diffrn    1.6789
_exptl_crystal_F_000             925.5323
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.8456
_refine_diff_density_min         -0.7718
_refine_diff_density_rms         0.0993
_refine_ls_d_res_high            0.7288
_refine_ls_d_res_low             8.1095
_refine_ls_goodness_of_fit_ref   1.0739
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0739
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.0127
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+1.9251P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0703
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                4175
_reflns_number_total             4945
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d2ra06035c2.cif
_cod_data_source_block           ddvf163
_cod_database_code               7245874
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C9(H9), C12(H12), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C20(H20a,H20b,H20c)
;
_olex2_submission_special_instructions 'No special instructions were received'