Pd(ii) Complexes with thiacalix[4]-arene and -aniline; subtle, but distinct influences of phenol and aniline units on the 3-D structureThe X-ray structure for thiacalix[4]aniline-Pd(ii) was first reported in a communication.8
Katagiri, Hiroshi; Morohashi, Naoya; Iki, Nobuhiko; Kabuto, Chizuko; Miyano, Sotaro; Dalton Transactions  (2003) 723–; doi:10.1039/b208317e

data_7012163
_publ_section_title
;
 Pd(ii) Complexes with thiacalix[4]-arene and -aniline; subtle, but
 distinct influences of phenol and aniline units on the 3-D
 structureThe X-ray structure for thiacalix[4]aniline-Pd(ii) was first
 reported in a communication.8
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              723
_journal_paper_doi               10.1039/b208317e
_journal_year                    2003
_chemical_formula_moiety         'C83.50 H103.50 Cl10.50 N8 Pd2 S8 '
_chemical_formula_sum            'C83.5 H103.5 Cl10.5 N8 Pd2 S8'
_chemical_formula_weight         2060.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.0085(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.0963(4)
_cell_length_b                   35.1851(4)
_cell_length_c                   17.7567(9)
_cell_measurement_reflns_used    16008
_cell_measurement_temperature    230.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.0
_cell_volume                     9757.4(6)
_computing_cell_refinement       P
_computing_data_collection       P
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS97
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.030
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            64044
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.384
_refine_diff_density_min         -0.875
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1027
_refine_ls_number_reflns         17047
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0894P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1345
_refine_ls_wR_factor_ref         0.1501
_reflns_number_gt                11045
_reflns_number_total             17047
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            b208317e.txt
_cod_data_source_block           kata-10-Pd-complex-230k
_cod_original_formula_sum        'C83.50 H103.50 Cl10.50 N8 Pd2 S8 '
_cod_database_code               7012163