Polymer-like complexes bridged by a fluorine substituent of the side arm in the 3′,5′-difluoro-4′-hydroxybenzyl-armed monoaza-15-crown-5 ether
Habata, Yoichi; Saeki, Tomomi; Akabori, Sadatoshi; Zhang, Xian X.; Bradshaw, Jerald S.; Chemical Communications  (2000) 1469–; doi:10.1039/b003451g

data_7110992
_publ_section_title
;
 Polymer-like complexes bridged by a fluorine substituent of the side arm
 in the 3&#x2032;,5&#x2032;-difluoro-4&#x2032;-hydroxybenzyl-armed
 monoaza-15-crown-5 ether
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1469
_journal_paper_doi               10.1039/b003451g
_journal_year                    2000
_chemical_formula_sum            'C18 H25 F2 K N2 O5 S'
_chemical_formula_weight         458.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.81(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.564(2)
_cell_length_b                   16.354(2)
_cell_length_c                   15.510(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.7
_cell_volume                     2167.5(6)
_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 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_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  0.042
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5331
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_decay_%        0.35
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_refine_diff_density_max         0.26
_refine_diff_density_min         -0.36
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.310
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4966
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.0200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3165
_reflns_number_total             4966
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b003451gsup1.cif
_cod_data_source_block           haba018/aza15FK
_cod_original_cell_volume        2167.6(7)
_cod_original_formula_sum        'C18 H25 F2 K N2 O5 S '
_cod_database_code               7110992