Trinuclear {Co(2+)-M(3+)-Co(2+)} complexes catalyze reduction of nitro compounds.
Srivastava, Sumit; Dagur, Manvender S.; Ali, Afsar; Gupta, Rajeev; Dalton transactions (Cambridge, England : 2003) 44 (2015) 17453–17461; doi:10.1039/c5dt03442f

data_7036437
_publ_section_title
;
 Trinuclear {Co(2+)-M(3+)-Co(2+)} complexes catalyze reduction of nitro
 compounds.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17453
_journal_page_last               17461
_journal_paper_doi               10.1039/c5dt03442f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C34 H22 Cl4 Co2 Fe N10 O4, C8 H20 N, 4(O)'
_chemical_formula_sum            'C42 H42 Cl4 Co2 Fe N11 O8'
_chemical_formula_weight         1144.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_audit_update_record
;
2015-09-04 deposited with the CCDC.
2015-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                89.271(5)
_cell_angle_beta                 73.261(6)
_cell_angle_gamma                84.058(5)
_cell_formula_units_Z            2
_cell_length_a                   12.0632(8)
_cell_length_b                   14.8156(9)
_cell_length_c                   15.2289(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2592.0(3)
_computing_cell_refinement       'X-calibur s SAINT'
_computing_data_collection       'Xcalibur, Sapphire3'
_computing_data_reduction        'X-calibur s SAINT'
_computing_molecular_graphics    'Oxford SHELXTL'
_computing_publication_material  'Oxford SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'xcalibur sapphire3'
_diffrn_measurement_method       '\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  0.0817
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20617
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.173
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sababs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1166
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_R_factor_all          0.1394
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1555
_reflns_number_gt                4348
_reflns_number_total             9134
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt03442f2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7036436--7036437.cif.
;
_cod_database_code               7036437