Polymer-like structures of LiSCN, NaSCN, KSCN, RbSCN, and CsSCN complexes with an armed monoaza-15-crown-5 ether bearing a 3',5'-difluoro-4'-hydroxybenzyl group.
Habata, Yoichi; Okazaki, Chizuko; Ogura, Kinuko; Akabori, Sadatoshi; Zhang, Xian X.; Bradshaw, Jerald S.; Inorganic chemistry 46 (2007) 8264–8270; doi:10.1021/ic7011606

data_4339473
_publ_section_title
;
 Polymer-like structures of LiSCN, NaSCN, KSCN, RbSCN, and CsSCN complexes
 with an armed monoaza-15-crown-5 ether bearing a
 3',5'-difluoro-4'-hydroxybenzyl group.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8264
_journal_page_last               8270
_journal_paper_doi               10.1021/ic7011606
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C18 H25 F2 K N2 O5 S '
_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                90.0000
_cell_angle_beta                 93.811(17)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.5644(19)
_cell_length_b                   16.354(2)
_cell_length_c                   15.510(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.7
_cell_volume                     2167.6(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_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            5138
_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  0.823
_exptl_absorpt_correction_T_min  0.655
_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_F_000             960.00
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_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         3128
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.0006
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                3165
_reflns_number_total             4945
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7011606-file002.cif
_cod_data_source_block           haba018/aza15FKSCN
_cod_original_cell_volume        2167.6(7)
_cod_original_formula_sum        'C18 H25 F2 K N2 O5 S '
_cod_database_code               4339473