Synthesis and characterization of a novel oxo-bridged binuclear iron(iii) complex: its catalytic application in the synthesis of benzoxazoles using benzyl alcohol in water
Safaei, Elham; Alaji, Zahra; Panahi, Farhad; Wojtczak, Andrzej; Jagličić, Janez Zvonko; New Journal of Chemistry 42 (2018) 7230–; doi:10.1039/C8NJ00921J

data_1549209
_publ_section_title
;
 Synthesis and characterization of a novel oxo-bridged binuclear iron(iii)
 complex: its catalytic application in the synthesis of benzoxazoles using
 benzyl alcohol in water
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              7230
_journal_paper_doi               10.1039/C8NJ00921J
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         'C56 H66 Fe2 N6 O5'
_chemical_formula_sum            'C56 H66 Fe2 N6 O5'
_chemical_formula_weight         1014.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-07-17 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.785(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.1440(14)
_cell_length_b                   13.5600(6)
_cell_length_c                   17.3063(9)
_cell_measurement_reflns_used    8923
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0133
_cell_measurement_theta_min      2.3431
_cell_volume                     5440.2(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_publication_material  'CIFTAB-2016 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17570
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.141
_diffrn_reflns_theta_min         2.351
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.584
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       plate
_exptl_crystal_F_000             2144
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.532
_exptl_crystal_size_mid          0.493
_exptl_crystal_size_min          0.257
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         5962
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0731P)^2^+1.4588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1234
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4230
_reflns_number_total             5962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj00921j2.cif
_cod_data_source_block           e710a
_cod_depositor_comments
;

2019-01-24
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel

 Adding full bibliography for 1549209.cif.
;
_cod_original_cell_volume        5440.1(5)
_cod_original_formula_sum        'C28 H33 Fe N3 O2.50'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     507.42
_cod_database_code               1549209
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.746
_shelx_estimated_absorpt_t_max   0.864
_shelx_res_checksum              61990