Diverting metal site in flavin-copper complexes for nanoparticle synthesis
Mondal, Dipayan; Mishra, Ashutosh Kumar; CrystEngComm  (2026) –; doi:10.1039/D6CE00155F

data_7251903
_publ_section_title
;
 Diverting metal coordination site in flavin--copper complexes for
 distinct nanoparticle synthesis
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              3225
_journal_page_last               3231
_journal_paper_doi               10.1039/D6CE00155F
_journal_volume                  28
_journal_year                    2026
_chemical_formula_moiety         'C14 H13 Cu0.5 N4 O5'
_chemical_formula_sum            'C14 H13 Cu0.5 N4 O5'
_chemical_formula_weight         349.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2026-01-16
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2026-02-05 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.611(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.820(4)
_cell_length_b                   10.7349(9)
_cell_length_c                   8.6029(11)
_cell_measurement_reflns_used    3500
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.38
_cell_measurement_theta_min      2.41
_cell_volume                     3122.1(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1032
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            32738
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.286
_diffrn_reflns_theta_min         1.990
_exptl_absorpt_coefficient_mu    0.769
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6871
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic yellowish green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_description       needle
_exptl_crystal_F_000             1436
_exptl_crystal_recrystallization_method 'The crystal'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.6
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         3476
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0713
_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^)+(0.0819P)^2^+11.6289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2041
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2232
_reflns_number_total             3476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00155f2.cif
_cod_data_source_block           N10FlcCu
_cod_depositor_comments
'Adding full bibliography for 7251902--7251903.cif.'
_cod_original_formula_sum        'C14 H13 Cu0.50 N4 O5'
_cod_database_code               7251903
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.656
_shelx_estimated_absorpt_t_min   0.578
_olex2_refinement_description
;
1.a Rotating group:
 O5(H5A,H5B)
1.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B)
1.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C7(H7), C8(H8)
1.d Idealised Me refined as rotating group:
 C00N(H00A,H00B,H00C)
;
_shelx_res_checksum              58910
_shelx_fab_checksum              14054
_olex2_submission_special_instructions 'No special instructions were received'