Vapor phase inclusion of ferrocene and its derivative in a microporous metal–organic porous material and its structural characterization by single crystal X-ray diffraction
Kim, Hyunuk; Chun, Hyungphil; Kim, Ghyung-Hwa; Lee, Heung-Soo; Kim, Kimoon; Chemical Communications (Cambridge, United Kingdom)  (2006) 2759–2761; doi:10.1039/b604925g

data_7101249
_publ_section_title
;
 Vapor phase inclusion of ferrocene and its derivative in a microporous
 metal--organic porous material and its structural characterization by
 single crystal X-ray diffraction
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   26
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2759
_journal_page_last               2761
_journal_paper_doi               10.1039/b604925g
_journal_year                    2006
_chemical_formula_moiety         'C24 H12 O13 Zn4, C70 H70 Fe7'
_chemical_formula_sum            'C94 H82 Fe7 O13 Zn4'
_chemical_formula_weight         2072.03
_chemical_name_common            Ferrocene@MOF-5
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.507(3)
_cell_length_b                   25.507(3)
_cell_length_c                   25.507(3)
_cell_measurement_temperature    100(2)
_cell_volume                     16594(3)
_computing_cell_refinement       Quantum210
_computing_data_collection       Quantum210
_computing_data_reduction        HKL2000
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  Quantum210
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'synchrotron radiation'
_diffrn_radiation_type           'white beam'
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            56823
_diffrn_reflns_theta_full        30.25
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    3.279
_exptl_absorpt_correction_T_max  0.6567
_exptl_absorpt_correction_T_min  0.4944
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   HKL2000
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             8416
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.813
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.00068(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5792
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.241
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0630
_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^)+(0.0111P)^2^+129.0302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                5582
_reflns_number_total             5792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604925g.txt
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      Pa-3
_cod_database_code               7101249