Selective Generation of Organic Aggregates Included within Metal-Organic Micropores through Vapor Adsorption
Satoshi Takamizawa; Teruo Saito; Takamasa Akatsuka; Ei-ichi Nakata; Inorganic Chemistry 44 (2005) 1421–1424; doi:10.1021/ic048351s

data_4308644
_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
;
Selective Generation of Organic Aggregates Included within Metal-Organic
Micropores through Vapor Adsorption
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1421
_journal_page_last               1424
_journal_paper_doi               10.1021/ic048351s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C36 H36 Cu2 N2 O10'
_chemical_formula_weight         783.77
_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                71.088(3)
_cell_angle_beta                 64.816(2)
_cell_angle_gamma                63.731(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6813(12)
_cell_length_b                   10.3897(13)
_cell_length_c                   10.7623(14)
_cell_measurement_temperature    90
_cell_volume                     866.08(19)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6269
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.8819
_exptl_absorpt_correction_T_min  0.5021
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.833
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.341
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     344
_refine_ls_restrained_S_all      1.310
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0690
_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^)+(0.0406P)^2^+5.1114P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1855
_reflns_number_gt                3871
_reflns_number_total             4201
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048351ssi20041122_032310.cif
_cod_data_source_block           310211
_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               4308644