Transition metal-directed self-assembly of calix[4]arene based dithiocarbamate ligands.
Webber, Philip R. A.; Drew, Michael G. B.; Hibbert, Richard; Beer, Paul D.; Dalton transactions (Cambridge, England : 2003)  (2004) 1127–1135; doi:10.1039/b400929k

data_7014076
_publ_section_title
;
 Transition metal-directed self-assembly of calix[4]arene based
 dithiocarbamate ligands.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1127
_journal_page_last               1135
_journal_paper_doi               10.1039/b400929k
_journal_year                    2004
_chemical_formula_sum            'C126 H180 N8 O14 Pd2 S8'
_chemical_formula_weight         2500.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.276(10)
_cell_angle_beta                 74.902(10)
_cell_angle_gamma                68.497(10)
_cell_formula_units_Z            1
_cell_length_a                   12.190(17)
_cell_length_b                   14.032(17)
_cell_length_c                   23.53(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3580(8)
_computing_cell_refinement       XDS
_computing_data_collection       'XDS (Kabsch, 1991)'
_computing_data_reduction        XDS
_computing_molecular_graphics    PLATON(Spek,1994)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method
'95 frames at 2^o intervals, counting time 10 min.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.8989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12023
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.423
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   DIFABS
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1324
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.727
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     649
_refine_ls_number_reflns         12023
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.731
_refine_ls_R_factor_all          0.3427
_refine_ls_R_factor_gt           0.0878
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1101P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2045
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                2503
_reflns_number_total             12023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b400929k.txt
_cod_data_source_block           21
_cod_original_cell_volume        3581(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014076