Tetra- and Decanuclear Iron(III) Phosphonates: Observance of a Rare P-C Bond Cleavage in a Homogeneous Medium
Ramaswamy Murugavel; Nayanmoni Gogoi; Rodolphe Clérac; Inorganic Chemistry 48 (2009) 646–651; doi:10.1021/ic8017562

data_4301232
_publ_contact_author_address
;
Department of Chemistry
Indian Institute of Technology Bombay
Powai
Mumbai
Maharastra
400076
INDIA
;
_publ_contact_author_email       RMV@CHEM.IITB.AC.IN
_publ_contact_author_name        'Ramaswamy Murugavel'
_publ_section_title
;
Tetra- and Decanuclear Iron(III) Phosphonates: Observance of a Rare P-C
Bond Cleavage in a Homogeneous Medium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              646
_journal_page_last               651
_journal_paper_doi               10.1021/ic8017562
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C108 H191 Fe10 N12 O53 P13'
_chemical_formula_sum            'C108 H191 Fe10 N12 O53 P13'
_chemical_formula_weight         3466.84
_chemical_name_systematic
;
 ?
;
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
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_cell_length_b                   20.9311(4)
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_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.996
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_diffrn_measurement_details
;
  1 omega  -56.00   -4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -      -29.0346   45.0000  240.0000    0.0000    0.0000 52

  2 omega   49.00   98.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033   69.0000  -28.0000    0.0000    0.0000 49

  3 omega    0.00   47.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033 -129.0000   54.0000    0.0000    0.0000 47

  4 omega    6.00   57.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033  -45.0000    0.0000    0.0000    0.0000 51

  5 omega    8.00   62.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033  -75.0000  240.0000    0.0000    0.0000 54

  6 omega    9.00   61.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033  -75.0000  120.0000    0.0000    0.0000 52

  7 omega  -29.00    4.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033  124.0000  322.0000    0.0000    0.0000 33

  8 omega   51.00   83.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033   45.0000  120.0000    0.0000    0.0000 32

  9 omega   52.00   88.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033   45.0000  240.0000    0.0000    0.0000 36

 10 omega    8.00   36.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ omega'___ theta'___ frames
    -       29.5033   75.0000    0.0000    0.0000    0.0000 28

;
_diffrn_measurement_device_type  'OXFORD DIFFRACTIOM X CALIBUR-S'
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_diffrn_orient_matrix_UB_22      0.0264204001
_diffrn_orient_matrix_UB_23      -0.0051588211
_diffrn_orient_matrix_UB_31      -0.0263950113
_diffrn_orient_matrix_UB_32      -0.0212774928
_diffrn_orient_matrix_UB_33      -0.0021414022
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0919
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
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_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24979
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.146
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     406
_refine_ls_number_reflns         6607
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.938
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0433
_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^)+(0.0511P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1002
_reflns_number_gt                4517
_reflns_number_total             6607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8017562_si_001_1.cif
_cod_data_source_block           newrm158relabeled
_cod_database_code               4301232