Trapping an unprecedented octacoordinated iron(II) complex with neutral bis-tetrazolylpyridyl ligands and solvent molecules.
Rigamonti, Luca; Marchi, Lorenzo; Fiorini, Valentina; Stagni, Stefano; Zacchini, Stefano; Pinkowicz, Dawid; Dziedzic-Kocurek, Katarzyna; Forni, Alessandra; Muniz Miranda, Francesco; Mazzoni, Rita; Dalton transactions (Cambridge, England : 2003) 53 (2024) 3490–3498; doi:10.1039/d3dt04026g

data_7715345
_publ_section_title
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 Trapping an unprecedented octacoordinated iron(II) complex with neutral
 bis-tetrazolylpyridyl ligands and solvent molecules.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3490
_journal_page_last               3498
_journal_paper_doi               10.1039/d3dt04026g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C33 H38 Cl4 Fe2 N30 O17'
_chemical_formula_weight         1380.43
_chemical_name_common            'red crystals'
_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   mixed
_audit_update_record
;
2024-01-10 deposited with the CCDC.	2024-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.282(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9623(6)
_cell_length_b                   13.6092(6)
_cell_length_c                   31.4613(13)
_cell_measurement_reflns_used    9025
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      28.2776
_cell_measurement_theta_min      2.6241
_cell_volume                     5477.3(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'Mercury 2023.2.0 (Build 382240)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Bruker D8 Quest Eco'
_diffrn_measurement_device_type  'D8 Quest Eco Photon II CPAD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            72681
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.32
_diffrn_source_current           20.0
_diffrn_source_power             1.00
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.821
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.527
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.230
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         11340
_refine_ls_number_restraints     217
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+17.9981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1253
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10108
_reflns_number_total             11340
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt04026g2.cif
_cod_data_source_block           DP_280220LR1_octaFe_red_100K
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
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_cod_database_code               7715345
_shelx_res_checksum              88376