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_4114673
_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            'C29 H38 Cl Cu F6 N5 O9 P'
_chemical_formula_weight         844.61
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      41
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.870(10)
_cell_length_b                   20.292(5)
_cell_length_c                   8.170(2)
_cell_measurement_temperature    223
_cell_volume                     7439(3)
_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 4.0007
_diffrn_measured_fraction_theta_max 4.0007
_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  0.023
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            17483
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_exptl_absorpt_coefficient_mu    7.87
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.333
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     470
_refine_ls_number_reflns         3347
_refine_ls_R_factor_gt           0.0971
_refine_ls_shift/su_max          0.7193
_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         0.1226
_reflns_number_gt                3347
_reflns_number_total             17007
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0113192_5.cif
_cod_data_source_block           {[Cu2(4,4'-bpy)5(H2O)4].2PF6.2ClO4.2H2O.4EtOH}n
_cod_original_sg_symbol_H-M      'A b a 2 '
_cod_original_formula_sum        'C29 H38 Cl Cu F6 N5 O9 P '
_cod_database_code               4114673