Heterobimetallic μ-Oxido Complexes Containing Discrete V(V)-O-M(III) (M = Mn, Fe) Cores: Targeted Synthesis, Structural Characterization, and Redox Studies.
Bhattacharya, Kisholoy; Abtab, Sk Md Towsif; Majee, Mithun Chandra; Endo, Akira; Chaudhury, Muktimoy; Inorganic chemistry 53 (2014) 8287–8297; doi:10.1021/ic501563r

data_4340775
_publ_section_title
;
 Heterobimetallic \m-Oxido Complexes Containing Discrete V(V)-O-M(III) (M
 = Mn, Fe) Cores: Targeted Synthesis, Structural Characterization, and
 Redox Studies.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8287
_journal_page_last               8297
_journal_paper_doi               10.1021/ic501563r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C32 H36 Mn N6 O9 S2 V'
_chemical_formula_weight         818.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 71.025(9)
_cell_angle_gamma                81.184(9)
_cell_formula_units_Z            2
_cell_length_a                   12.486(4)
_cell_length_b                   12.863(5)
_cell_length_c                   13.292(5)
_cell_measurement_temperature    296(2)
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_computing_cell_refinement       'BRUKER APEX-II'
_computing_data_collection       'BRUKER APEX-II'
_computing_data_reduction        'BRUKER APEX-II'
_computing_molecular_graphics    'MERCURY 2.2, PLATON-97'
_computing_publication_material  'MERCURY 2.2, PLATON-97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD AREA DETECTOR'
_diffrn_measurement_method       OMEGA-SCAN
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15572
_diffrn_reflns_theta_full        24.72
_diffrn_reflns_theta_max         24.72
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.8565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            BROWN
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.20
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_refine_diff_density_max         0.695
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_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5913
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0760
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1943
_refine_ls_wR_factor_ref         0.2316
_reflns_number_gt                3637
_reflns_number_total             5913
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501563r_si_002.cif
_cod_data_source_block           2
_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/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340774--4340778.cif.
;
_cod_original_cell_volume        1772.6(11)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340775