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_7246696
_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 H21 Cu N3 O2'
_chemical_formula_sum            'C19 H21 Cu N3 O2'
_chemical_formula_weight         386.94
_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     dual
_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
;
2018-04-17 deposited with the CCDC.	2023-04-13 downloaded from the CCDC.
;
_cell_angle_alpha                86.627(11)
_cell_angle_beta                 77.937(10)
_cell_angle_gamma                87.756(11)
_cell_formula_units_Z            2
_cell_length_a                   5.8707(19)
_cell_length_b                   11.414(4)
_cell_length_c                   12.565(4)
_cell_volume                     821.6(5)
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.9847
_diffrn_measured_fraction_theta_max 0.9847
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6923
_diffrn_reflns_theta_full        27.3032
_diffrn_reflns_theta_max         27.30
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.347
_exptl_crystal_density_diffrn    1.5640
_exptl_crystal_F_000             402.8133
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.4991
_refine_diff_density_min         -1.8487
_refine_diff_density_rms         0.2256
_refine_ls_d_res_high            0.7747
_refine_ls_d_res_low             8.5723
_refine_ls_goodness_of_fit_ref   1.0406
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    34
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0406
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0775
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1440P)^2^+3.9574P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1988
_refine_ls_wR_factor_ref         0.2281
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              7
_reflns_limit_h_min              -7
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3160
_reflns_number_total             3663
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3ra00702b2.cif
_cod_data_source_block           ddvf171_twin
_cod_database_code               7246696
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.736(4)
 0.264(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Secondary CH2 refined with riding coordinates:
 C16(H16a,H16b), C18(H18a,H18b)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15)
3.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C17(H17a,H17b,H17c), C19(H19a,H19b,H19c)
;
_olex2_submission_special_instructions 'No special instructions were received'