Heterobimetallic cerium(iv) oxo clusters supported by a tripodal oxygen ligand.
Wong, Kang-Long; So, Yat-Ming; Wang, Guo-Cang; Sung, Herman H.-Y.; Williams, Ian D.; Leung, Wa-Hung; Dalton transactions (Cambridge, England : 2003) 45 (2016) 8770–8776; doi:10.1039/c6dt00678g

data_7039121
_publ_section_title
;
 Heterobimetallic cerium(iv) oxo clusters supported by a tripodal oxygen
 ligand.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8770
_journal_page_last               8776
_journal_paper_doi               10.1039/c6dt00678g
_journal_volume                  45
_journal_year                    2016
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C34 H74 Ce2 Co2 O44 P6 Re6, 4(C2 H3 N)'
_chemical_formula_sum            'C42 H86 Ce2 Co2 N4 O44 P6 Re6'
_chemical_formula_weight         3052.27
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-12-11
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2016-01-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8540(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.9080(2)
_cell_length_b                   24.6246(4)
_cell_length_c                   13.3941(2)
_cell_measurement_reflns_used    11977
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.6058
_cell_measurement_theta_min      9.6031
_cell_volume                     4217.44(11)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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    'J. Appl. Cryst. (2007). 40, 609-613'
_diffrn_ambient_temperature      173.00(14)
_diffrn_detector_area_resol_mean 15.9578
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
  1 omega   33.00   62.60   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000 -125.0000   30.0000 37

  2 omega   73.00  109.00   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -30.0000 45

  3 omega   34.00  124.40   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000  -30.0000 113

  4 omega   30.00  118.00   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   77.0000 -120.0000 110

  5 omega  -15.00   85.00   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -77.0000  120.0000 125

  6 omega   39.00  148.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -180.0000 137

  7 omega   38.00   89.20   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   60.0000 64

  8 omega   37.00   72.20   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 44

  9 omega   93.00  122.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000   60.0000 37

 10 omega  101.00  178.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -90.0000 97

 11 omega   40.00   69.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   90.0000 37

 12 omega   38.00   70.00   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -60.0000 40

 13 omega   38.00   71.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  150.0000 42

 14 omega   40.00   68.80   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -90.0000 36

 15 omega   45.00   69.80   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   30.0000 31

 16 omega   88.00  148.00   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 75

 17 omega   83.00  148.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000  -90.0000 82

 18 omega   44.00   69.60   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -90.0000 32

 19 omega   45.00   69.80   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000    0.0000 31

 20 omega   48.00   80.00   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 40

 21 omega   88.00  167.20   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   47.0000   34.0000 99

 22 omega   84.00  178.40   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   38.0000  -30.0000 118

 23 omega   37.00   72.20   0.8000   13.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 44

 24 omega  -14.00   72.40   0.8000    6.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -57.0000    0.0000 108
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0726998000
_diffrn_orient_matrix_UB_12      0.0278279000
_diffrn_orient_matrix_UB_13      -0.0858527000
_diffrn_orient_matrix_UB_21      -0.0658197000
_diffrn_orient_matrix_UB_22      0.0234162000
_diffrn_orient_matrix_UB_23      0.0774825000
_diffrn_orient_matrix_UB_31      0.0699200000
_diffrn_orient_matrix_UB_32      0.0508976000
_diffrn_orient_matrix_UB_33      0.0112144000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25100
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         9.61
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    29.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.139
_refine_diff_density_min         -1.554
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     960
_refine_ls_number_reflns         12659
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0958P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                11959
_reflns_number_total             12659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00678g2.cif
_cod_data_source_block           wang115cult
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039121--7039122.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7039121
_reflns_odcompleteness_completeness 99.15
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13