Crown Bowl: Metallocyclophane by Self-Assembly of 4‘-Pyridylmethyl-Armed 12-Crown-4 Ethers with Ag+Ions
Habata, Yoichi; Yamada, Sachiko; Osaka, Futoshi; Inorganic Chemistry 45 (2006) 987–991; doi:10.1021/ic051047u

data_4331559
_publ_section_title
;
 Crown Bowl:&#x00A0; Metallocyclophane by Self-Assembly of
 4&#x2018;-Pyridylmethyl-Armed 12-Crown-4 Ethers with Ag+Ions
;
_journal_issue                   3
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              987
_journal_page_last               991
_journal_paper_doi               10.1021/ic051047u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C15 H22 Ag F3 N2 O6 S'
_chemical_formula_weight         523.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.32(1)
_cell_angle_beta                 103.27(2)
_cell_angle_gamma                78.20(2)
_cell_formula_units_Z            2
_cell_length_a                   10.731(2)
_cell_length_b                   11.945(2)
_cell_length_c                   8.406(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      12.3
_cell_volume                     974.2(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 1.0018
_diffrn_measured_fraction_theta_max 1.0018
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4707
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.03
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.541
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4467
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.0075
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                3692
_reflns_number_total             4467
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic051047usup1.cif
_cod_data_source_block           097_aza12-3Py-AgOTf
_cod_original_cell_volume        974.2(3)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C15 H22 Ag F3 N2 O6 S '
_cod_database_code               4331559