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_4076327
_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            'C30 H25 Cr O4'
_chemical_formula_weight         501.50
_chemical_name_common            'organometallic network'
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.215(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3726(9)
_cell_length_b                   9.9754(6)
_cell_length_c                   14.5407(8)
_cell_measurement_reflns_used    6605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.6108
_cell_measurement_theta_min      2.6120
_cell_volume                     2302.1(2)
_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 0.926
_diffrn_measurement_details
;
  1 omega   13.00   75.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4706    0.0000 -120.0000 62

  2 omega   61.00   88.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4706  179.0000   60.0000 27

  3 omega  -17.00   95.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4706    0.0000  -30.0000 112

  4 omega  -98.00  -61.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.7831  179.0000  -60.0000 37

  5 omega    3.00   90.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4706 -134.0000  -72.0000 87

  6 omega    1.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4706   38.0000   60.0000 98

  7 omega   -4.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4706   77.0000  -60.0000 101

  8 omega    1.00   83.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.4706   38.0000  150.0000 82

  9 omega  -45.00    6.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.7831  -84.0000  107.0000 51

;
_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  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17557
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.66
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    0.534
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63752
_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    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.005(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         7472
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0823
_refine_ls_R_factor_gt           0.0487
_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^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0881
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                4967
_reflns_number_total             7472
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            om200837t_si_002.cif
_cod_data_source_block           7
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               4076327