Bioinspired models for an unusual 3-histidine motif of diketone dioxygenase enzyme.
Ramasubramanian, Ramamoorthy; Anandababu, Karunanithi; Mösch-Zanetti, Nadia C; Belaj, Ferdinand; Mayilmurugan, Ramasamy; Dalton transactions (Cambridge, England : 2003) 48 (2019) 14326–14336; doi:10.1039/c9dt02518a

data_7700928
_publ_section_title
;
 Bioinspired models for an unusual 3-histidine motif of diketone
 dioxygenase enzyme.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14326
_journal_page_last               14336
_journal_paper_doi               10.1039/c9dt02518a
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'synthetical product'
_chemical_formula_moiety         '2(C23 H24 Fe N6), 4(C F3 O3 S), C2 H3 N'
_chemical_formula_sum            'C52 H51 F12 Fe2 N13 O12 S4'
_chemical_formula_weight         1517.99
_chemical_name_common
'tris(acetonitrile)-(2,2',2''-ethane-1,1,1-triyltripyridinato)iron(II)bis(trifluoromethanesulfonate) acetonitrile solvate (2:1)'
_chemical_name_systematic
'tris(acetonitrile)-(2,2',2''-ethane-1,1,1-triyltripyridinato)iron(II)bis(trifluoromethanesulfonate) acetonitrile solvate (2:1)'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_code                RM3
_audit_creation_method           'manual edited SHELXL-2014/6.cif file'
_audit_update_record
;
2016-12-13 deposited with the CCDC.    2019-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                60.817(2)
_cell_angle_beta                 83.284(2)
_cell_angle_gamma                73.222(2)
_cell_formula_units_Z            1
_cell_length_a                   11.8586(6)
_cell_length_b                   12.4140(6)
_cell_length_c                   12.6961(6)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.58
_cell_measurement_theta_min      2.61
_cell_volume                     1561.69(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'modified ORTEP (Johnson, 1965)'
_computing_publication_material  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13837
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       plate
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_abs_structure_Flack   0.30(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         10107
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0400
_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^)+(0.0629P)^2^+1.5227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1129
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.985
_reflns_Friedel_fraction_max     0.985
_reflns_number_gt                9675
_reflns_number_total             10107
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02518a2.cif
_cod_data_source_block           4_RM3
_cod_depositor_comments          'Adding full bibliography for 7700928.cif.'
_cod_database_code               7700928
_shelx_estimated_absorpt_t_min   0.811
_shelx_estimated_absorpt_t_max   0.914
_shelxl_version_number           2014/6
_shelx_res_checksum              45454