Iron(II)-α-keto acid complexes of tridentate ligands on gold nanoparticles: the effect of ligand geometry and immobilization on their dioxygen-dependent reactivity.
Bera, Abhijit; Sheet, Debobrata; Paine, Tapan Kanti; Dalton transactions (Cambridge, England : 2003) 52 (2023) 1062–1073; doi:10.1039/d2dt02433k

data_7711888
_publ_section_title
;
 Iron(II)-&#x3b1;-keto acid complexes of tridentate ligands on gold
 nanoparticles: the effect of ligand geometry and immobilization on their
 dioxygen-dependent reactivity.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1062
_journal_page_last               1073
_journal_paper_doi               10.1039/d2dt02433k
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         '2(C40 H44 Cl4 Fe2 N6 O2), 6[CH3OH]'
_chemical_formula_sum            'C80 H88 Cl8 Fe4 N12 O4'
_chemical_formula_weight         1788.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_block_doi                 10.5517/ccdc.csd.cc2ck9w4
_audit_creation_date             2021-08-23
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-07-19 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.9850(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   12.0433(6)
_cell_length_b                   8.8000(4)
_cell_length_c                   21.8652(12)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    109.94
_cell_measurement_theta_max      24.75
_cell_measurement_theta_min      2.23
_cell_volume                     2227.70(19)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_diffrn_ambient_temperature      109.94
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0377
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            21576
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.759
_diffrn_reflns_theta_max         24.759
_diffrn_reflns_theta_min         2.230
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0773 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.8708.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic pinkish pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   pinkish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.798
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3816
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+3.7976P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3283
_reflns_number_total             3816
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt02433k2.cif
_cod_data_source_block           mo_tkp230221_0ma_a
_cod_depositor_comments
'Adding full bibliography for 7711887--7711888.cif.'
_cod_database_code               7711888
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.873
_shelx_estimated_absorpt_t_min   0.836
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C00B(H00B), C00D(H00D), C00G(H00G), C00J(H00J), C00N(H00N),
 C00Q(H00R), C00R(H00S), C00S(H00T), C00T(H00U)
2.b Idealised Me refined as rotating group:
 C00K(H00A,H00C,H00E), C00M(H00F,H00H,H00I), C00O(H00K,H00L,H00M), C00P(H00O,
 H00P,H00Q)
;
_smtbx_masks_special_details
'A solvent mask was calculated and 106 electrons were found in a volume of 380\%A^3^ in 1 void per unit cell.This is consistent with the presence of 6[CH3OH] per Unit Cell which account for 108 electrons per unit cell.'
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              22966
_shelx_hkl_checksum              97223
_shelx_fab_checksum              63498
_olex2_submission_special_instructions 'No special instructions were received'