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_7033888
_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
'C39 H56 Cl Co N O13 P4 Re Rh, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C41 H60 Cl5 Co F6 N O13 P5 Re Rh'
_chemical_formula_weight         1569.04
_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             2014-04-02
_audit_creation_method
;
  Olex2 1.2-beta
  (compiled May  9 2012 12:37:22, GUI svn.r4230)
;
_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                 97.1682(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1611(2)
_cell_length_b                   14.3726(3)
_cell_length_c                   32.8546(6)
_cell_measurement_reflns_used    6809
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      74.8500
_cell_measurement_theta_min      4.8400
_cell_volume                     5697.66(19)
_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, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 10.3587
_diffrn_measured_fraction_theta_full 0.9957
_diffrn_measured_fraction_theta_max 0.9615
_diffrn_measurement_details
;
  1 omega   26.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -94.0000 -120.0000 82

  2 omega  -44.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453   37.0000    0.0000 79

  3 omega -115.00  -16.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000 -150.0000 99

  4 omega   80.00  178.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   30.0000   30.0000 98

  5 omega   49.00   95.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000  120.0000 46

  6 omega  102.00  178.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  111.0000  -60.0000 76

  7 omega   55.00   89.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -30.0000 -180.0000 34

  8 omega   36.00   98.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703  -45.0000 -120.0000 62

  9 omega -115.00  -11.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.9453  -57.0000  -30.0000 104

 10 omega    1.00   83.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       40.9453  -99.0000   90.0000 82

 11 omega   83.00  145.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      110.5703   45.0000 -120.0000 62
;
_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      0.0590882000
_diffrn_orient_matrix_UB_12      -0.0547296000
_diffrn_orient_matrix_UB_13      -0.0312873000
_diffrn_orient_matrix_UB_21      -0.1016122000
_diffrn_orient_matrix_UB_22      0.0133708000
_diffrn_orient_matrix_UB_23      -0.0325301000
_diffrn_orient_matrix_UB_31      0.0500957000
_diffrn_orient_matrix_UB_32      0.0911146000
_diffrn_orient_matrix_UB_33      -0.0139922000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            24314
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         67.50
_diffrn_reflns_theta_min         4.06
_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    12.801
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70603
_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    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3112
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         3.883
_refine_diff_density_min         -1.539
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         10113
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0505
_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^)+(0.0501P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1214
_reflns_number_gt                7739
_reflns_number_total             10113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00093a1.cif
_cod_data_source_block           so80a
_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_cell_volume        5697.70(18)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7033888
_reflns_odcompleteness_completeness 99.57
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13