Oligonuclear Fe complexes (Fe, Fe4, Fe6, Fe9) derived from tritopic pyridine bis-hydrazone ligands-structural, magnetic, and Mössbauer studies.
Anwar, Muhammad U.; Dawe, Louise N.; Parsons, Stewart R.; Tandon, Santokh S.; Thompson, Laurence K.; Dey, Subrata K.; Mereacre, Valeriu; Reiff, William M.; Bunge, Scott D.; Inorganic chemistry 53 (2014) 4655–4668; doi:10.1021/ic500348k

data_4350663
_publ_section_title
;
 Oligonuclear Fe complexes (Fe, Fe4, Fe6, Fe9) derived from tritopic
 pyridine bis-hydrazone ligands-structural, magnetic, and M\"ossbauer
 studies.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4655
_journal_page_last               4668
_journal_paper_doi               10.1021/ic500348k
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C114 H90 Fe9 N54 O12, 8(Cl O4), 6(C2 H3 N), 7(H2 O)'
_chemical_formula_sum            'C126 H122 Cl8 Fe9 N60 O51'
_chemical_formula_weight         4078.97
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_creation_method           SHELXL-97
_cell_angle_alpha                79.350(11)
_cell_angle_beta                 85.305(17)
_cell_angle_gamma                89.546(15)
_cell_formula_units_Z            2
_cell_length_a                   18.125(8)
_cell_length_b                   18.678(8)
_cell_length_c                   25.9906(10)
_cell_measurement_reflns_used    24021
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      29.8
_cell_measurement_theta_min      1.8
_cell_volume                     8618(5)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97: Acta Cryst.2008, A64, 112-122'
_computing_structure_solution    'SHELXS-97: Acta Cryst.2008, A64, 112-122'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            70475
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'T. Higashi, 2000'
_exptl_crystal_colour            'Dark Red'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             4152
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.174
_refine_diff_density_min         -0.939
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2335
_refine_ls_number_reflns         31770
_refine_ls_number_restraints     137
_refine_ls_restrained_S_all      1.363
_refine_ls_R_factor_all          0.1470
_refine_ls_R_factor_gt           0.1200
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3409
_refine_ls_wR_factor_ref         0.3834
_reflns_number_gt                22779
_reflns_number_total             31770
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500348k_si_002.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Numerical' was
changed to 'numerical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/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 6909 2019-04-08 15:41:33Z antanas 
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_cod_database_code               4350663