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_4332835
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C36 H56 Cu F12 N4 O7 P2 '
_chemical_formula_sum            'C36 H56 Cu F12 N4 O7 P2'
_chemical_formula_weight         1010.34
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 107.974(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   28.5558(15)
_cell_length_b                   9.5987(7)
_cell_length_c                   16.9060(9)
_cell_measurement_reflns_used    18496
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.3
_cell_volume                     4407.8(5)
_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
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Rigaku RAXIS-CS'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4652
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.792
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            'sky blue'
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2092.00
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.40
_refine_diff_density_min         -3.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     596
_refine_ls_number_reflns         4327
_refine_ls_R_factor_gt           0.1137
_refine_ls_shift/su_max          0.0526
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    205.8060    279.1850    74.3158
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2281
_reflns_number_gt                4318
_reflns_number_total             4652
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0609249sup4.cif
_cod_data_source_block           '_{[Cu(bpetha)2(H2O)2](PF6)'
_cod_original_formula_sum        'C36 H56 Cu F12 N4 O7 P2 '
_cod_database_code               4332835