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_4332836
_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_sum            'C36 H52 Cu F12 N4 O8 P2'
_chemical_formula_weight         1022.30
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.6912(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.2924(5)
_cell_length_b                   9.1456(2)
_cell_length_c                   22.5267(8)
_cell_measurement_reflns_used    12666
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      0.9
_cell_volume                     2260.36(14)
_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    SIR97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8749
_diffrn_measured_fraction_theta_max 0.8749
_diffrn_measurement_device_type  'Rigaku RAXIS-CS Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8937
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_size_max          1.430
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.70
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.036
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4534
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.06000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1828
_reflns_number_gt                3638
_reflns_number_total             4534
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic0609249sup5.cif
_cod_data_source_block           CubpethaPF6dioxane
_cod_original_cell_volume        2260.4(1)
_cod_original_formula_sum        'C36 H52 Cu F12 N4 O8 P2 '
_cod_database_code               4332836