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_4339475
_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 Cs F2 N2 O5 S '
_chemical_formula_sum            'C18 H25 Cs F2 N2 O5 S'
_chemical_formula_weight         552.37
_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                 94.51(8)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   8.954(13)
_cell_length_b                   18.300(15)
_cell_length_c                   13.945(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      12.3
_cell_measurement_theta_min      10.2
_cell_volume                     2278(4)
_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    'DIRDIF99 (PATTY)'
_diffrn_measured_fraction_theta_full 0.867
_diffrn_measured_fraction_theta_max 0.867
_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  0.044
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4874
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -6.57
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.763
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1104.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.26
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     262
_refine_ls_number_reflns         1661
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.0'
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.1663
_reflns_number_gt                1682
_reflns_number_total             4548
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic7011606-file002.cif
_cod_data_source_block           haba66/aza15FCsSCN
_cod_original_formula_sum        'C18 H25 Cs F2 N2 O5 S '
_cod_database_code               4339475