Heterobimetallic rhenium nitrido complexes containing the Kläui tripodal ligand [Co(η(5)-C5H5){P(O)(OEt)2}3](.).
So, Yat-Ming; Chiu, Wai-Hang; Cheung, Wai-Man; Ng, Ho-Yuen; Lee, Hung Kay; Sung, Herman H.-Y.; Williams, Ian D.; Leung, Wa-Hung; Dalton transactions (Cambridge, England : 2003) 44 (2015) 5479–5487; doi:10.1039/c5dt00093a

data_7033885
_publ_section_title
;
 Heterobimetallic rhenium nitrido complexes containing the Kl\"aui
 tripodal ligand [Co(\h(5)-C5H5){P(O)(OEt)2}3](.).
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5479
_journal_page_last               5487
_journal_paper_doi               10.1039/c5dt00093a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C26 H50 Cl2 Co Ir N O10 P3 Re'
_chemical_formula_sum            'C26 H50 Cl2 Co Ir N O10 P3 Re'
_chemical_formula_weight         1137.81
_chemical_name_systematic
;
 ? 
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_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             2012-01-20
_audit_creation_method
;
  Olex2 1.1-beta
  (compiled Nov  1 2011 20:42:30, GUI svn.r3906)
;
_audit_update_record
;
2014-06-25 deposited with the CCDC.
2015-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.506(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7743(10)
_cell_length_b                   13.7892(10)
_cell_length_c                   18.2139(10)
_cell_measurement_reflns_used    14070
_cell_measurement_temperature    173.00(14)
_cell_measurement_theta_max      71.3983
_cell_measurement_theta_min      4.0177
_cell_volume                     3710.5(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega   32.00   77.00   1.0000    1.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  120.0000 45

  2 omega -111.00  -18.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  125.0000 -150.0000 93

  3 omega   73.00  126.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   90.0000 53

  4 omega   89.00  123.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -30.0000 34

  5 omega  -17.00   67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -38.0000   90.0000 84

  6 omega   13.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   19.0000   90.0000 115

  7 omega  -87.00  -12.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   64.0000   90.0000 75

  8 omega   39.00   65.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

  9 omega   41.00   71.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  -90.0000 30

 10 omega   45.00  149.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -93.0000   86.0000 104

 11 omega   39.00   66.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000  120.0000 27

 12 omega   42.00   83.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 41

 13 omega   43.00  147.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -92.0000 -120.0000 104

 14 omega   38.00   67.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   90.0000 29

 15 omega   42.00   70.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000    0.0000 28

 16 omega   42.00  173.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   12.0000  -30.0000 131

 17 omega   37.00   72.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -60.0000 35

 18 omega   44.00   69.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000   60.0000 25

 19 omega   41.00   71.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -38.0000 -120.0000 30

 20 omega   41.00   72.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000    0.0000 31

 21 omega   41.00   72.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  150.0000 31

 22 omega   98.00  163.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   64.0000 -180.0000 65
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0658432000
_diffrn_orient_matrix_UB_12      -0.0474946000
_diffrn_orient_matrix_UB_13      -0.0543266000
_diffrn_orient_matrix_UB_21      -0.0095400000
_diffrn_orient_matrix_UB_22      -0.0973211000
_diffrn_orient_matrix_UB_23      0.0406875000
_diffrn_orient_matrix_UB_31      -0.0803517000
_diffrn_orient_matrix_UB_32      -0.0274744000
_diffrn_orient_matrix_UB_33      -0.0504173000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20667
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.48
_diffrn_reflns_theta_min         4.02
_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    19.480
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.037
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2204
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.081
_refine_diff_density_min         -3.429
_refine_diff_density_rms         0.188
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0699P)^2^+2.9163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0978
_reflns_number_gt                6367
_reflns_number_total             6613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00093a1.cif
_cod_data_source_block           so12cult
_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 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033885--7033890.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7033885
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13