Modulating catalytic activity of a modified flavin analogue via judicially positioned metal ion toward aerobic sulphoxidation
Mouli, M. S. S. Vinod; Mishra, Ashutosh Kumar; RSC Advances 12 (2022) 3990–3995; doi:10.1039/D1RA06558K

data_7244325
_publ_section_title
;
 Modulating catalytic activity of a modified flavin analogue via
 judicially positioned metal ion toward aerobic sulphoxidation
;
_journal_issue                   7
_journal_name_full               'RSC Advances'
_journal_page_first              3990
_journal_page_last               3995
_journal_paper_doi               10.1039/D1RA06558K
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C32 H32 Cd N8 O12'
_chemical_formula_sum            'C32 H32 Cd N8 O12'
_chemical_formula_weight         833.05
_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   geom
_audit_creation_date             2021-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-09-15 deposited with the CCDC.	2021-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                75.411(4)
_cell_angle_beta                 86.794(5)
_cell_angle_gamma                79.566(5)
_cell_formula_units_Z            1
_cell_length_a                   7.6046(12)
_cell_length_b                   10.4682(16)
_cell_length_c                   12.881(2)
_cell_measurement_reflns_used    3041
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.2
_cell_measurement_theta_min      2.28
_cell_volume                     975.9(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_unetI/netI     0.1110
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11510
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.187
_diffrn_reflns_theta_min         2.041
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       plate
_exptl_crystal_F_000             424
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.890
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         4270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0738P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1513
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2587
_reflns_number_total             4270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra06558k2.cif
_cod_data_source_block           Flc-Cd
_cod_database_code               7244325
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.957
_shelx_estimated_absorpt_t_min   0.946
_olex2_refinement_description
;
1. 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
2.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2B(H2BA,H2BB)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C9(H9)
2.c Idealised Me refined as rotating group:
 C4B(H4BA,H4BB,H4BC), C1C(H1CA,H1CB,H1CC), C3B(H3BA,H3BB,H3BC)
;
_shelx_res_checksum              41605
_shelx_fab_checksum              81445
_olex2_submission_special_instructions 'No special instructions were received'