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_4114675
_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            'C26 H25 Cu F12 N7 P2'
_chemical_formula_weight         789.00
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.569(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.1611(6)
_cell_length_b                   13.1786(7)
_cell_length_c                   22.1972(2)
_cell_measurement_reflns_used    30989
_cell_measurement_temperature    223
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.8
_cell_volume                     3261.7(2)
_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    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9491
_diffrn_measured_fraction_theta_max 0.9491
_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  0.059
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17437
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    8.67
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.175
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.339
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     433
_refine_ls_number_reflns         4400
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.0037
_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         0.0742
_reflns_number_gt                4400
_reflns_number_total             7100
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            ja0113192_7.cif
_cod_data_source_block           {[Cu(PF6)(4,4'-bpy)2(MeCN)].PF6.2MeCN}n
_cod_original_formula_sum        'C26 H25 Cu F12 N7 P2 '
_cod_database_code               4114675