Flexible and Shape-Selective Guest Binding at CuIIAxial Sites in 1-Dimensional CuII−1,2-Bis(4-pyridyl)ethane Coordination Polymers
Noro, Shin-ichiro; Horike, Satoshi; Tanaka, Daisuke; Kitagawa, Susumu; Akutagawa, Tomoyuki; Nakamura, Takayoshi; Inorganic Chemistry 45 (2006) 9290–9300; doi:10.1021/ic0609249

data_4332837
_publ_section_title
;
 Flexible and Shape-Selective Guest Binding at CuIIAxial Sites in
 1-Dimensional CuII&#x2212;1,2-Bis(4-pyridyl)ethane Coordination Polymers
;
_journal_issue                   23
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9290
_journal_page_last               9300
_journal_paper_doi               10.1021/ic0609249
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C27 H39 Cu F12 N4 O5 P2 '
_chemical_formula_sum            'C27 H39 Cu F12 N4 O5 P2'
_chemical_formula_weight         853.10
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.3168(16)
_cell_length_b                   23.612(5)
_cell_length_c                   16.710(5)
_cell_measurement_reflns_used    37648
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.0
_cell_volume                     3676.0(15)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  CRYSTALS
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51164
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1744.00
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.89
_refine_diff_density_min         -0.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.751
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2488
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    6599.9200    9232.4200    2853.1300
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                2467
_reflns_number_total             4331
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0609249sup6.cif
_cod_data_source_block           '_{[Cu(bpetha)2(H2O)2](PF6)'
_cod_original_cell_volume        3676.0(14)
_cod_original_formula_sum        'C27 H39 Cu F12 N4 O5 P2 '
_cod_database_code               4332837