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_7041025
_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_absolute_configuration ad
_chemical_formula_moiety         'C72 H100 B2 Ce Co2 N2 O18 P6, 0.5(C4 H10 O)'
_chemical_formula_sum            'C74 H105 B2 Ce Co2 N2 O18.5 P6'
_chemical_formula_weight         1784.02
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-08-29
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   53.8313(8)
_cell_length_b                   13.75432(14)
_cell_length_c                   22.3077(2)
_cell_measurement_reflns_used    22562
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.4860
_cell_measurement_theta_min      4.1180
_cell_volume                     16516.9(3)
_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
;
XH, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      99.9(5)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9991
_diffrn_measured_fraction_theta_max 0.8890
_diffrn_measurement_details
;
  1 omega  -71.00   31.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   57.0000  -60.0000 102

  2 omega  -88.00   10.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  109.0000   42.0000 98

  3 omega  -40.00   35.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000 -180.0000 75

  4 omega  -49.00   35.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000   60.0000 84

  5 omega   31.00  108.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 77

  6 omega   49.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000   90.0000 66

  7 omega   97.00  170.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000  120.0000 73

  8 omega   83.00  171.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   30.0000 88

  9 omega   36.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000    0.0000 54

 10 omega   36.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -150.0000 53

 11 omega   80.00  177.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -30.0000 97

 12 omega   36.00  122.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000   90.0000 86

 13 omega   49.00  138.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -77.0000  -90.0000 89
;
_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      -0.0277433000
_diffrn_orient_matrix_UB_12      0.0274337000
_diffrn_orient_matrix_UB_13      -0.0015488000
_diffrn_orient_matrix_UB_21      0.0028543000
_diffrn_orient_matrix_UB_22      0.0533682000
_diffrn_orient_matrix_UB_23      0.0603091000
_diffrn_orient_matrix_UB_31      0.0064116000
_diffrn_orient_matrix_UB_32      0.0945932000
_diffrn_orient_matrix_UB_33      -0.0335982000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0896
_diffrn_reflns_av_unetI/netI     0.0926
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            91912
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         3.86
_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    8.939
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48515
_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            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.664
_refine_diff_density_min         -1.598
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.013(3)
_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     1910
_refine_ls_number_reflns         26902
_refine_ls_number_restraints     129
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+79.6102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                21744
_reflns_number_total             26902
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03740b2.cif
_cod_data_source_block           ka17a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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      Pna2(1)
_cod_original_formula_sum        'C74 H105 B2 Ce Co2 N2 O18.50 P6'
_cod_database_code               7041025
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13