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_7041026
_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
'C36 H70 Ce Co2 N2 O18 P6 S2, 2(C H2 Cl2), C H Cl2'
_chemical_formula_sum            'C39 H75 Ce Cl6 Co2 N2 O18 P6 S2'
_chemical_formula_weight         1580.63
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-17
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_audit_update_record
;
2016-10-11 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            4
_cell_length_a                   24.4099(3)
_cell_length_b                   19.09733(18)
_cell_length_c                   13.83242(15)
_cell_measurement_reflns_used    12523
_cell_measurement_temperature    99.9(5)
_cell_measurement_theta_max      75.4200
_cell_measurement_theta_min      4.3050
_cell_volume                     6448.18(12)
_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    '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 0.9989
_diffrn_measured_fraction_theta_max 0.9893
_diffrn_measurement_details
;
  1 omega   55.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -150.0000 43

  2 omega  -49.00   27.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  120.0000 76

  3 omega  -48.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000  -60.0000 83

  4 omega -120.00   -9.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -77.0000 -180.0000 111

  5 omega   23.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453 -125.0000   30.0000 75

  6 omega   36.00   98.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  120.0000 62

  7 omega  119.00  178.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   61.0000  -90.0000 59

  8 omega   33.00  112.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  -90.0000 79

  9 omega   36.00  141.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -61.0000  -30.0000 105

 10 omega   35.00  115.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000    0.0000 80

 11 omega   54.00  172.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   15.0000   30.0000 118

 12 omega   84.00  166.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000   60.0000 82

 13 omega   34.00  115.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703 -111.0000  150.0000 81
;
_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      0.0340215000
_diffrn_orient_matrix_UB_12      -0.0171257000
_diffrn_orient_matrix_UB_13      0.0907931000
_diffrn_orient_matrix_UB_21      0.0108692000
_diffrn_orient_matrix_UB_22      -0.0742032000
_diffrn_orient_matrix_UB_23      -0.0393075000
_diffrn_orient_matrix_UB_31      0.0520516000
_diffrn_orient_matrix_UB_32      0.0266288000
_diffrn_orient_matrix_UB_33      -0.0510687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1552
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            34924
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.30
_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    14.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.03919
_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    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3212
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.195
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.129
_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     379
_refine_ls_number_reflns         5878
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0543
_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^)+(0.0679P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                4407
_reflns_number_total             5878
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt03740b2.cif
_cod_data_source_block           ka22cult
_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      Pnma
_cod_database_code               7041026
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13