Heterometallic Cerium(IV) Perrhenate, Permanganate, and Molybdate Complexes Supported by the Imidodiphosphinate Ligand [N(i-Pr2PO)2]-
Guo-Cang Wang; Herman H. Y. Sung; Feng-Rong Dai; Wai-Hang Chiu; Wai-Yeung Wong; Ian D. Williams; Wa-Hung Leung; Inorganic Chemistry 52 (2013) 2556–2563; doi:10.1021/ic302567e

data_4334016
_publ_contact_author_name
;
;
_publ_section_title
;
 Heterometallic Cerium(IV) Perrhenate, Permanganate, and Molybdate
 Complexes Supported by the Imidodiphosphinate Ligand [N(i-Pr2PO)2]-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2556
_journal_page_last               2563
_journal_paper_doi               10.1021/ic302567e
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C72 H168 Ce2 Mn1 N6 O16 P12, Mn1 O4'
_chemical_formula_sum            'C72 H168 Ce2 Mn2 N6 O20 P12'
_chemical_formula_weight         2199.88
_chemical_name_systematic
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 ? 
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_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
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_cell_length_c                   38.3973(10)
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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CrysAlisPro, Oxford Diffraction Ltd.,
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_structure_refinement
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XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
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  1 omega  -63.00   43.70   0.5500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.7345   38.0000   60.0000 194

  2 omega  -50.00   28.10   0.5500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8907  -38.0000 -120.0000 142

  3 omega -116.00  -31.85   0.5500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.7345  179.0000   90.0000 153

  4 omega   83.00  117.10   0.5500   20.0000
omega____ theta____ kappa____ phi______ frames
    -       26.8907  179.0000   90.0000 62

  5 omega  -60.00   47.80   0.5500   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.7345   77.0000  120.0000 196
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_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0279240000
_diffrn_orient_matrix_UB_12      0.0280525000
_diffrn_orient_matrix_UB_13      -0.0094159000
_diffrn_orient_matrix_UB_21      0.0555815000
_diffrn_orient_matrix_UB_22      0.0570937000
_diffrn_orient_matrix_UB_23      0.0007801000
_diffrn_orient_matrix_UB_31      0.0193863000
_diffrn_orient_matrix_UB_32      -0.0138122000
_diffrn_orient_matrix_UB_33      -0.0158897000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            32867
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_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.46
_diffrn_source                   'sealed x-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.326
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77992
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan  5 2010,16:28:46)
empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
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_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.972
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0355
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0780P)^2^+3.2000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                3618
_reflns_number_total             3815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic302567e_si_001_1.cif
_cod_data_source_block           wang66molt
_cod_original_cell_volume        5256.98(18)
_cod_database_code               4334016
_reflns_odcompleteness_completeness 74.67
_reflns_odcompleteness_iscentric 0
_reflns_odcompleteness_theta     27.04