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

data_7251902
_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         'C34 H40 Cu N8 O12'
_chemical_formula_sum            'C34 H40 Cu N8 O12'
_chemical_formula_weight         816.28
_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_date             2026-01-17
_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                101.688(7)
_cell_angle_beta                 101.380(7)
_cell_angle_gamma                92.361(8)
_cell_formula_units_Z            1
_cell_length_a                   8.423(2)
_cell_length_b                   9.815(2)
_cell_length_c                   11.557(2)
_cell_measurement_reflns_used    1570
_cell_measurement_temperature    298
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.48
_cell_volume                     913.9(3)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1090
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9825
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.134
_diffrn_reflns_theta_min         2.126
_exptl_absorpt_coefficient_mu    0.672
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5945
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'metallic yellowish yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       needle
_exptl_crystal_F_000             425
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3839
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0607
_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^)+(0.0574P)^2^+0.0547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2200
_reflns_number_total             3839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00155f2.cif
_cod_data_source_block           C7FlcCu
_cod_depositor_comments
'Adding full bibliography for 7251902--7251903.cif.'
_cod_original_cell_volume        914.0(3)
_cod_database_code               7251902
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.967
_shelx_estimated_absorpt_t_min   0.942
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B), C00O(H00I,H00K)
1.b Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J)
1.c Idealised Me refined as rotating group:
 C00N(H00C,H00E,H00H), C00Q(H00L,H00M,H00N), C00R(H00O,H00P,H00Q), C1(H1A,H1B,
 H1C)
;
_shelx_res_checksum              22405
_olex2_submission_special_instructions 'No special instructions were received'