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_4076325
_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            'C38 H43 Co O4'
_chemical_formula_weight         622.65
_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                87.648(2)
_cell_angle_beta                 88.802(2)
_cell_angle_gamma                80.041(2)
_cell_formula_units_Z            4
_cell_length_a                   12.4741(4)
_cell_length_b                   14.4931(4)
_cell_length_c                   17.3434(5)
_cell_measurement_reflns_used    16858
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1440
_cell_measurement_theta_min      2.6243
_cell_volume                     3085.33(16)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.46 (release 27-08-2009 CrysAlis171 .NET)
(compiled Aug 27 2009,17:19:36)
;
_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 0.860
_diffrn_measurement_details
;
  1 omega   -5.00   90.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642   38.0000  150.0000 95

  2 omega   36.00   78.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642  179.0000    0.0000 42

  3 omega   -2.00   77.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642 -127.0000   33.0000 79

  4 omega   34.00   94.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642  179.0000 -180.0000 60

  5 omega  -43.00   81.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642    0.0000   90.0000 124

  6 omega   -7.00   89.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642   38.0000 -120.0000 96

  7 omega  -23.00   14.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0642  109.0000   86.0000 37

  8 omega  -39.00    3.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5330  -84.0000   -9.0000 42

  9 omega  -89.00    8.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5330  -77.0000  -90.0000 97

 10 omega  -85.00  -34.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5330  139.0000  128.0000 51

;
_diffrn_measurement_device       '92mm CCD camera (sapphire) on \k-goniostat'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0569
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45735
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.24
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93368
_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            YELLOW
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.462
_refine_diff_density_min         -1.475
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     800
_refine_ls_number_reflns         14418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1479
_refine_ls_R_factor_gt           0.1115
_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^)+(0.0650P)^2^+67.3003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3055
_refine_ls_wR_factor_ref         0.3149
_reflns_number_gt                8573
_reflns_number_total             14418
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200837t_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4076325