Tetravalent cerium pseudohalide complexes supported by the Kläui tripodal ligand [Co(η(5)-C5H5){P(O)(OEt)2}3]().
Au-Yeung, Ka-Chun; So, Yat-Ming; Sung, Herman H.-Y.; Williams, Ian D.; Leung, Wa-Hung; Dalton transactions (Cambridge, England : 2003) 45 (2016) 18163–18170; doi:10.1039/c6dt03740b

data_7041024
_publ_section_title
;
 Tetravalent cerium pseudohalide complexes supported by the Kl\"aui
 tripodal ligand [Co(\h(5)-C5H5){P(O)(OEt)2}3]().
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18163
_journal_page_last               18170
_journal_paper_doi               10.1039/c6dt03740b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C34 H70 Ce Co2 N6 O18 P6'
_chemical_formula_sum            'C34 H70 Ce Co2 N6 O18 P6'
_chemical_formula_weight         1294.76
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-05-12
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2016-06-03 deposited with the CCDC.
2016-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8133(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.57001(13)
_cell_length_b                   23.4809(3)
_cell_length_c                   19.3336(2)
_cell_measurement_reflns_used    8223
_cell_measurement_temperature    99.97(13)
_cell_measurement_theta_max      75.3330
_cell_measurement_theta_min      4.8540
_cell_volume                     5251.91(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      99.97(13)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega   26.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000  -60.0000 62

  2 omega -126.00    4.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453    0.0000   90.0000 130

  3 omega   33.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000   90.0000 57

  4 omega   33.00   68.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000  -60.0000 35

  5 omega   37.00   95.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000   30.0000 58

  6 omega   36.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -180.0000 62

  7 omega -115.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -90.0000 104

  8 omega -117.00  -15.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -37.0000    0.0000 102

  9 omega   80.00  107.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  120.0000 27
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1200992000
_diffrn_orient_matrix_UB_12      -0.0019849000
_diffrn_orient_matrix_UB_13      -0.0353749000
_diffrn_orient_matrix_UB_21      -0.0229455000
_diffrn_orient_matrix_UB_22      0.0616730000
_diffrn_orient_matrix_UB_23      0.0233680000
_diffrn_orient_matrix_UB_31      0.0527451000
_diffrn_orient_matrix_UB_32      0.0223764000
_diffrn_orient_matrix_UB_33      -0.0674400000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23456
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.26
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    13.815
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.267
_refine_diff_density_min         -2.244
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         9243
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0606
_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^)+(0.0903P)^2^+24.6264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1476
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                7432
_reflns_number_total             9243
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03740b2.cif
_cod_data_source_block           ka13cult
_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 7041024--7041027.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7041024
_reflns_odcompleteness_completeness 88.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13