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_4332834
_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         'C32 H36 Cu F12 N8 P2 '
_chemical_formula_sum            'C32 H36 Cu F12 N8 P2'
_chemical_formula_weight         886.16
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      43
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   20.089(7)
_cell_length_b                   41.009(12)
_cell_length_c                   9.399(3)
_cell_measurement_reflns_used    17117
_cell_measurement_temperature    103.1
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      3.5
_cell_volume                     7743(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.026
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17859
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.613
_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    1.520
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3608.00
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.50
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2018 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.475(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     268
_refine_ls_number_reflns         3878
_refine_ls_R_factor_gt           0.0290
_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)
    3747.5000    5238.9000    1729.1400
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                3871
_reflns_number_total             4375
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0609249sup3.cif
_cod_data_source_block           '_{[Cu(bpetha)2(MeCN)2](PF6'
_cod_original_formula_sum        'C32 H36 Cu F12 N8 P2 '
_cod_database_code               4332834