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_4114676
_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 H26 Cu F6 N4 O5 Si'
_chemical_formula_weight         608.07
_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                   11.0449(6)
_cell_length_b                   11.0449(6)
_cell_length_c                   8.055(1)
_cell_measurement_reflns_used    11566
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     982.63(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.116
_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            5088
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    6.40
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_correction_T_min  0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            pale-purple
_exptl_crystal_density_diffrn    1.027
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.27
_refine_diff_density_min         -1.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.891
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     44
_refine_ls_number_reflns         447
_refine_ls_R_factor_gt           0.1287
_refine_ls_shift/su_max          2.3688
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                447
_reflns_number_total             716
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0113192_8.cif
_cod_data_source_block           {[Cu(SiF6)(4,4'-bpy)2].5H2O}n
_cod_original_cell_volume        982.6(1)
_cod_original_formula_sum        'C20 H26 Cu F6 N4 O5 Si '
_cod_database_code               4114676