Shape Takes the Lead: Templating Organic 3D-Frameworks around Organometallic Sandwich Compounds
Braga, Dario; d’Agostino, Simone; Grepioni, Fabrizia; Organometallics 31 (2012) 1688–; doi:10.1021/om200837t

data_4076321
_publ_section_title
;
 Shape Takes the Lead: Templating Organic 3D-Frameworks around
 Organometallic Sandwich Compounds
;
_journal_issue                   5
_journal_name_full               Organometallics
_journal_page_first              1688
_journal_paper_doi               10.1021/om200837t
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C46 H37 Co O8'
_chemical_formula_weight         776.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.744(3)
_cell_angle_beta                 87.644(2)
_cell_angle_gamma                77.553(3)
_cell_formula_units_Z            2
_cell_length_a                   6.9519(2)
_cell_length_b                   8.8643(4)
_cell_length_c                   30.6884(9)
_cell_measurement_reflns_used    12228
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1326
_cell_measurement_theta_min      2.6508
_cell_volume                     1844.22(11)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;        
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_details
;
  1 omega  -44.00   43.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642  -77.0000   90.0000 87

  2 omega  -11.00   84.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642   77.0000    0.0000 95

  3 omega   50.00   94.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642  179.0000    0.0000 44

  4 omega  -12.00   88.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642   77.0000 -150.0000 100

  5 omega   23.00   53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5330   38.0000  120.0000 30

  6 omega  -21.00    5.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5330   38.0000  120.0000 26

  7 omega  -17.00   31.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5330   38.0000    0.0000 48

  8 omega   -7.00   90.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642   38.0000  120.0000 97

  9 omega  -12.00   88.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642   77.0000  -60.0000 100

 10 omega   -7.00   90.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642   38.0000 -150.0000 97

 11 omega   34.00   94.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642  179.0000  -90.0000 60

 12 omega  -95.00  -32.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5330  179.0000 -120.0000 63

 13 omega  -49.00   52.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5330   77.0000 -180.0000 101

 14 omega  -52.00   48.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642  -77.0000    0.0000 100
;
_diffrn_measurement_device       '92mm CCD camera (sapphire) on \k-goniostat'
_diffrn_measurement_device_type  'Xcalibur S'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0739
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            40270
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.21
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.056
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.033
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         8892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1128
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+0.5648P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                5381
_reflns_number_total             8892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200837t_si_002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076321