Generation of a Plastic Crystal Including Methane Rotator within Metal-Organic Cavity by Forcible Gas Adsorption
Satoshi Takamizawa; Ei-ichi Nakata; Teruo Saito; Takamasa Akatsuka; Inorganic Chemistry 44 (2005) 1362–1366; doi:10.1021/ic048759p

data_4308751
_publ_contact_author_address
;Guraduate School of Integrated Science
Yokohama City University
22-2 Seto, Kanazawa-ku, Yokohama, Kanagawa 236-0027, Japan
;
_publ_contact_author_email       staka@yokohama-cu.ac.jp
_publ_contact_author_fax         +81-45-787-2187
_publ_contact_author_name        'Satoshi Takamizawa'
_publ_contact_author_phone       +81-45-787-2187
_publ_section_title
;
Generation of a Plastic Crystal Including Methane Rotator within
Metal-Organic Cavity by Forcible Gas Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1362
_journal_page_last               1366
_journal_paper_doi               10.1021/ic048759p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34 H32 N2 O8 Rh2'
_chemical_formula_weight         802.44
_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                72.046(7)
_cell_angle_beta                 64.888(7)
_cell_angle_gamma                62.939(7)
_cell_formula_units_Z            1
_cell_length_a                   9.569(3)
_cell_length_b                   10.255(4)
_cell_length_c                   10.738(4)
_cell_measurement_temperature    90
_cell_volume                     841.0(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.1979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4772
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.7468
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.104
_refine_diff_density_min         -3.279
_refine_diff_density_rms         0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     307
_refine_ls_restrained_S_all      0.942
_refine_ls_R_factor_all          0.1583
_refine_ls_R_factor_gt           0.0986
_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^)+(0.1490P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2229
_refine_ls_wR_factor_ref         0.2618
_reflns_number_gt                1415
_reflns_number_total             2543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048759psi20040903_095344_1.cif
_cod_data_source_block           311121
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4308751