μ-Oxo-bridged diiron(iii) complexes of tripodal 4N ligands as catalysts for alkane hydroxylation reaction using m-CPBA as an oxidant: substrate vs. self hydroxylation
Balamurugan, Mani; Suresh, Eringathodi; Palaniandavar, Mallayan; RSC Advances 11 (2021) 21514–21526; doi:10.1039/D1RA03135J

data_7243082
_publ_section_title
;
 \m-Oxo-bridged diiron(iii) complexes of tripodal 4N ligands as catalysts
 for alkane hydroxylation reaction using m-CPBA as an oxidant: substrate
 vs. self hydroxylation
;
_journal_issue                   35
_journal_name_full               'RSC Advances'
_journal_page_first              21514
_journal_page_last               21526
_journal_paper_doi               10.1039/D1RA03135J
_journal_volume                  11
_journal_year                    2021
_chemical_formula_moiety         C28H63Cl4Fe2N12O
_chemical_formula_sum            'C28 H63 Cl4 Fe2 N12 O'
_chemical_formula_weight         837.40
_chemical_name_common            MPMB5
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-04-21 deposited with the CCDC.	2021-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 116.3110(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8072(5)
_cell_length_b                   15.7838(5)
_cell_length_c                   17.8744(5)
_cell_measurement_reflns_used    9936
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.58
_cell_volume                     4503.4(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    ORTEP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker Smart Apex CCD Diffractometer'
_diffrn_measurement_method       'Omega-Phi Scan'
_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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            69066
_diffrn_reflns_theta_full        29.62
_diffrn_reflns_theta_max         29.62
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.917
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      1.235
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         6.089
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.467
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         12463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.467
_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1073
_refine_ls_shift/su_max          1.509
_refine_ls_shift/su_mean         0.088
_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          0.3411
_refine_ls_wR_factor_ref         0.3744
_reflns_number_gt                8536
_reflns_number_total             12463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1ra03135j2.cif
_cod_data_source_block           mpmb_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7243082