Polymeric copper(ii) and dimeric oxovanadium(v) complexes of amide–imine conjugate: bilirubin recognition and green catalysis
Das, Jayanta; Ta, Sabyasachi; Salam, Noor; Das, Sudipta; Ghosh, Subhasis; Das, Debasis; RSC Advances 13 (2023) 13195–13205; doi:10.1039/D3RA00702B

data_7246695
_publ_section_title
;
 Polymeric copper(ii) and dimeric oxovanadium(v) complexes of amide--imine
 conjugate: bilirubin recognition and green catalysis
;
_journal_issue                   19
_journal_name_full               'RSC Advances'
_journal_page_first              13195
_journal_page_last               13205
_journal_paper_doi               10.1039/D3RA00702B
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C19 H23 N3 O2'
_chemical_formula_sum            'C19 H23 N3 O2'
_chemical_formula_weight         325.40
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2018-04-17 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.283(5)
_cell_angle_beta                 99.404(4)
_cell_angle_gamma                102.695(4)
_cell_formula_units_Z            4
_cell_length_a                   9.8512(6)
_cell_length_b                   11.5664(8)
_cell_length_c                   15.7394(10)
_cell_measurement_reflns_used    1968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.57
_cell_measurement_theta_min      2.31
_cell_volume                     1714.6(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            48605
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.817
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9866
_exptl_absorpt_correction_T_min  0.9195
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2014/5 (Bruker, 2014)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0059(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     448
_refine_ls_number_reflns         8498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0525
_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^)+(0.0515P)^2^+0.3166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1113
_refine_ls_wR_factor_ref         0.1337
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5290
_reflns_number_total             8498
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra00702b2.cif
_cod_data_source_block           shelx
_cod_database_code               7246695
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.992
_shelxl_version_number           2013-4
_shelx_res_checksum              54025