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_4114669
_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 H20 Cu F6 N4 O2 Si'
_chemical_formula_weight         554.03
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.080(2)
_cell_length_b                   11.080(2)
_cell_length_c                   16.0239(7)
_cell_measurement_temperature    298.0
_cell_volume                     1967.2(5)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    MITHRIL90
_diffrn_measured_fraction_theta_full 0.9881
_diffrn_measured_fraction_theta_max 0.9881
_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_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13024
_diffrn_reflns_theta_full        27.09
_diffrn_reflns_theta_max         27.09
_exptl_absorpt_coefficient_mu    12.57
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            sky-blue
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     81
_refine_ls_number_reflns         877
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.2162
_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         0.0720
_reflns_number_gt                877
_reflns_number_total             1079
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0113192_1.cif
_cod_data_source_block           {[Cu(4,4'-bpy)2(H2O)2].SiF6}n
_cod_original_cell_volume        1967.3(5)
_cod_original_sg_symbol_H-M      'P 4/n c c '
_cod_original_formula_sum        'C20 H20 Cu F6 N4 O2 Si '
_cod_database_code               4114669