A New FeMo Complex as a Model of Heterobimetallic Assemblies in Natural Systems: Mössbauer and Density Functional Theory Investigations.
Bouchard, Solène; Clémancey, Martin; Blondin, Geneviève; Bruschi, Maurizio; Charreteur, Kévin; De Gioia, Luca; Le Roy, Christine; Pétillon, François Y; Schollhammer, Philippe; Talarmin, Jean; Inorganic chemistry 53 (2014) 11345–11347; doi:10.1021/ic501875q

data_4341320
_publ_section_title
;
 A New FeMo Complex as a Model of Heterobimetallic Assemblies in Natural
 Systems: M\"ossbauer and Density Functional Theory Investigations.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11345
_journal_page_last               11347
_journal_paper_doi               10.1021/ic501875q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
;
        C34 H30 Fe Mo O5 P2 S2
;
_chemical_formula_sum            'C34 H30 Fe Mo O5 P2 S2'
_chemical_formula_weight         796.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
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_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
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_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-11-30T18:57:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.095(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   33.0772(19)
_cell_length_b                   11.2742(5)
_cell_length_c                   19.3467(13)
_cell_measurement_reflns_used    9887
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.592
_cell_measurement_theta_min      2.9246
_cell_volume                     6586.1(7)
_computing_cell_refinement
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_collection
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        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction
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        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 1980-2002)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0183185354
_diffrn_orient_matrix_UB_12      -0.0185078566
_diffrn_orient_matrix_UB_13      -0.0330826906
_diffrn_orient_matrix_UB_21      -0.0144319104
_diffrn_orient_matrix_UB_22      0.0116905763
_diffrn_orient_matrix_UB_23      0.0180524082
_diffrn_orient_matrix_UB_31      -0.0028894051
_diffrn_orient_matrix_UB_32      0.0590589038
_diffrn_orient_matrix_UB_33      -0.0139919794
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            24548
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.087
_exptl_absorpt_correction_T_max  0.9085
_exptl_absorpt_correction_T_min  0.8924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.331
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6724
_refine_ls_number_restraints     148
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1026P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                4422
_reflns_number_total             6724
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501875q_si_002.cif
_cod_data_source_block           clr-s5-c2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/saulius/struct/COD-crude-data--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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4341320.cif.
;
_cod_original_sg_symbol_Hall     -C2yc
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4341320