Thia-calix[n]pyridines, synthesis and coordination to Cu(i,ii) ions with both N and S donor atomsElectronic supplementary information (ESI) available: emission spectra of compound 1. See http://www.rsc.org/suppdata/cc/b2/b203540e/
Tanaka, Rika; Yano, Toshihiro; Nishioka, Takanori; Nakajo, Kunio; Breedlove, Brian K.; Kimura, Kentaro; Kinoshita, Isamu; Isobe, Kiyoshi; Chemical Communications  (2002) 1686–; doi:10.1039/b203540e

data_7114162
_publ_section_title
;
 Thia-calix[n]pyridines, synthesis and coordination to Cu(i,ii) ions with
 both N and S donor atomsElectronic supplementary information (ESI)
 available: emission spectra of compound 1. See
 http://www.rsc.org/suppdata/cc/b2/b203540e/
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1686
_journal_paper_doi               10.1039/b203540e
_journal_year                    2002
_chemical_formula_moiety         'C17 H12 Cu F6 N4 P S3 '
_chemical_formula_sum            'C17 H12 Cu F6 N4 P S3'
_chemical_formula_weight         577.00
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.748(3)
_cell_length_b                   12.198(2)
_cell_length_c                   14.594(1)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4227.6(9)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.099
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            32392
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.471
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.813
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.36
_refine_ls_abs_structure_Flack   0.08(1)
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     609
_refine_ls_number_reflns         8038
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0010P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                3820
_reflns_number_total             8038
_reflns_threshold_expression     2.0sigma(I)
_cod_data_source_file            b203540e.txt
_cod_data_source_block           '[Cu(Py3S3)(CH3CN)](PF6)'
_cod_original_cell_volume        4227(1)
_cod_original_sg_symbol_H-M      'P c a 21     '
_cod_original_formula_sum        'C17 H12 Cu F6 N4 P S3 '
_cod_database_code               7114162