Triple-decker sandwich complexes with a bent cyclo-P<sub>5</sub> middle-deck.
Mädl, Eric; Peresypkina, Eugenia; Timoshkin, Alexey Y.; Scheer, Manfred; Chemical communications (Cambridge, England) 52 (2016) 12298–12301; doi:10.1039/c6cc06883a

data_7125106
_publ_section_title
;
 Triple-decker sandwich complexes with a bent cyclo-P<sub>5</sub>
 middle-deck.
;
_journal_issue                   83
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12298
_journal_page_last               12301
_journal_paper_doi               10.1039/c6cc06883a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C31 H55 Co Fe P5 Si'
_chemical_formula_sum            'C31 H55 Co Fe P5 Si'
_chemical_formula_weight         725.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-02-10
_audit_creation_method
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Olex2 1.2-beta
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
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_audit_update_record
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2016-08-12 deposited with the CCDC.
2016-09-15 downloaded from the CCDC.
;
_cell_angle_alpha                100.375(2)
_cell_angle_beta                 100.066(2)
_cell_angle_gamma                108.045(3)
_cell_formula_units_Z            2
_cell_length_a                   10.1595(3)
_cell_length_b                   12.5137(4)
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_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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;
  1 omega  -71.00   33.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931   57.0000  120.0000 208

  2 omega   -3.00   95.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1931 -125.0000  -90.0000 196

  3 omega    9.00  120.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1931   77.0000  -30.0000 222

  4 omega   34.00  165.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -15.0000   90.0000 262

  5 omega   41.00   67.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000 -120.0000 52

  6 omega   33.00   62.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000    0.0000 58

  7 omega   45.00   76.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -45.0000   30.0000 62

  8 omega   34.00   77.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -45.0000 -180.0000 86

  9 omega   31.00  144.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -86.0000   23.3645 226

 10 omega   33.00   61.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000  -30.0000 56

 11 omega   35.00   66.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000  -90.0000 62

 12 omega   36.00   63.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -30.0000  -60.0000 54

 13 omega   81.00  174.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433   61.0000  -90.0000 186

 14 omega   37.00  147.00   0.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      108.7433  -92.0000 -170.5621 220

 15 omega -115.00  -12.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931  -57.0000  150.0000 206

 16 omega -117.00  -15.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931  -38.0000 -150.0000 204

 17 omega  -98.00  -71.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931  125.0000  -90.0000 54

 18 omega   12.00  115.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       41.1931   57.0000   90.0000 206

 19 omega -120.00  -80.00   0.5000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.1931  -77.0000  120.0000 80
;
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_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_21      -0.0020055000
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_diffrn_orient_matrix_UB_33      0.0058619000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_limit_h_max       8
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_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_number            13401
_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         74.137
_diffrn_reflns_theta_min         3.837
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.300
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_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            black
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_exptl_crystal_size_mid          0.1326
_exptl_crystal_size_min          0.1067
_refine_diff_density_max         0.315
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         7013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0257
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0513P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           1
_cod_original_cell_volume        1819.16(10)
_cod_database_code               7125106
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_chemical_oxdiff_formula         C31H55SiP5FeCo
_reflns_odcompleteness_completeness 98.86
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C28(H28a,H28b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12)
2.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C19(H19a,H19b,H19c), C27(H27a,H27b,H27c), C26(H26a,H26b,
 H26c), C6(H6a,H6b,H6c), C10(H10a,H10b,H10c), C31(H31a,H31b,H31c), C17(H17a,
 H17b,H17c), C30(H30a,H30b,H30c), C22(H22a,H22b,H22c), C9(H9a,H9b,H9c),
 C23(H23a,H23b,H23c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C21(H21a,H21b,H21c),
 C29(H29a,H29b,H29c), C0AA(H0Aa,H0Ab,H0Ac)
;
_shelx_res_checksum              86492
_olex2_submission_special_instructions 'No special instructions were received'