Probing the Reactivity of the Ce═O Multiple Bond in a Cerium(IV) Oxo Complex.
So, Yat-Ming; Li, Yang; Au-Yeung, Ka-Chun; Wang, Guo-Cang; Wong, Kang-Long; Sung, Herman H. Y.; Arnold, Polly L.; Williams, Ian D.; Lin, Zhenyang; Leung, Wa-Hung; Inorganic chemistry 55 (2016) 10003–10012; doi:10.1021/acs.inorgchem.6b00480

data_4347685
_publ_section_title
;
 Probing the Reactivity of the Ce&#x2550;O Multiple Bond in a Cerium(IV)
 Oxo Complex.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10003
_journal_page_last               10012
_journal_paper_doi               10.1021/acs.inorgchem.6b00480
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C34 H74 Ce Co2 O20 P6, 2(C F3 O3 S), H2 O'
_chemical_formula_sum            'C36 H76 Ce Co2 F6 O27 P6 S2'
_chemical_formula_weight         1562.89
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-12-17
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 92.0960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2124(3)
_cell_length_b                   13.0805(2)
_cell_length_c                   23.8267(3)
_cell_measurement_reflns_used    11149
_cell_measurement_temperature    172.9(3)
_cell_measurement_theta_max      28.2756
_cell_measurement_theta_min      3.0194
_cell_volume                     6295.29(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_molecular_graphics
;
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.
;
_computing_publication_material
;
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.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      172.9(3)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details
;
  1 omega -115.00  -34.50   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.9642 -178.0000   30.0000 161

  2 omega  -91.00  -76.50   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.9642  -57.0000 -180.0000 29

  3 omega  -65.00   54.50   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.9642   77.0000   60.0000 239

  4 omega  -57.00   49.50   0.5000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -24.9642   57.0000  -30.0000 213
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0129319000
_diffrn_orient_matrix_UB_12      -0.0429027000
_diffrn_orient_matrix_UB_13      -0.0141439000
_diffrn_orient_matrix_UB_21      -0.0293960000
_diffrn_orient_matrix_UB_22      -0.0277007000
_diffrn_orient_matrix_UB_23      0.0049486000
_diffrn_orient_matrix_UB_31      -0.0142250000
_diffrn_orient_matrix_UB_32      0.0181896000
_diffrn_orient_matrix_UB_33      -0.0257466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28010
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.03
_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    1.543
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10920
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0557
_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^)+(0.0997P)^2^+5.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1523
_reflns_number_gt                9678
_reflns_number_total             10920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00480_si_001.cif
_cod_data_source_block           wang118molt
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4347685
_reflns_odcompleteness_completeness 93.09
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32