Framework Engineering by Anions and Porous Functionalities of Cu(II)/4,4'-bpy Coordination Polymers
Shin-ichiro Noro; Ryo Kitaura; Mitsuru Kondo; Susumu Kitagawa; Tomohiko Ishii; Hiroyuki Matsuzaka; Masahiro Yamashita; Journal of the American Chemical Society 124 (2002) 2568–2583; doi:10.1021/ja0113192

data_4114670
_publ_section_title
;
 Framework Engineering by Anions and Porous Functionalities of
 Cu(II)/4,4'-bpy Coordination Polymers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2568
_journal_page_last               2583
_journal_paper_doi               10.1021/ja0113192
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C20 H32 Cu F6 Ge N4 O8'
_chemical_formula_weight         706.62
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      123
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   11.113(4)
_cell_length_b                   11.113(4)
_cell_length_c                   8.263(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      10.2
_cell_volume                     1020.5(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.9867
_diffrn_measured_fraction_theta_max 0.9867
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            740
_diffrn_reflns_theta_full        27.64
_diffrn_reflns_theta_max         27.64
_diffrn_standards_decay_%        28.72
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       block
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       0.007(6)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
_refine_ls_goodness_of_fit_ref   2.635
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     45
_refine_ls_number_reflns         363
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.0089
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                363
_reflns_number_total             740
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0113192_2.cif
_cod_data_source_block           {[Cu(GeF6)(4,4'-bpy)2].8H2O}n
_cod_original_cell_volume        1020.4(10)
_cod_original_formula_sum        'C20 H32 Cu F6 Ge N4 O8 '
_cod_database_code               4114670