Rational Design and Crystal Structure Determination of a 3-D Metal-Organic Jungle-Gym-like Open Framework
Ryo Kitaura; Fumiyasu Iwahori; Ryotaro Matsuda; Susumu Kitagawa; Yoshiki Kubota; Masaki Takata; Tatsuo C. Kobayashi; Inorganic Chemistry 43 (2004) 6522–6524; doi:10.1021/ic049005d

data_4311729
_publ_contact_author_email       kitagawa@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         ' +81-75-753-4979 '
_publ_contact_author_name        ' Susumu Kitagawa'
_publ_contact_author_phone       ' +81-75-753-5652 '
_publ_section_title
;
 Rational Design and Crystal Structure Determination of a 3-D
 Metal-Organic Jungle-Gym-like Open Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6522
_journal_page_last               6524
_journal_paper_doi               10.1021/ic049005d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C9 H4 Cu F4 O5 '
_chemical_formula_sum            'C9 H4 Cu F4 O5'
_chemical_formula_weight         331.66
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             'Sat Aug 19 11:27:57 2000'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 131.270(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.139(4)
_cell_length_b                   15.426(9)
_cell_length_c                   10.676(1)
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1873.9(12)
_computing_cell_refinement       S
_computing_data_collection       S
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.9109
_diffrn_measured_fraction_theta_max 0.9109
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1962
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.886
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(REQABA; Jacobson.,1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.37
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.883
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1297
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                1297
_reflns_number_total             1962
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ic049005drom20040723_121627.cif
_cod_data_source_block           IWA55
_cod_original_cell_volume        1873(1)
_cod_original_formula_sum        'C9 H4 Cu F4 O5 '
_cod_database_code               4311729