Palladium(II) Complexation byp-Cyclophane Receptors. A Solution and Solid State Study
Andrea Bencini; Antonio Bianchi; Vieri Fusi; Claudia Giorgi; Piero Paoletti; Jose; Antonio; Ramirez'; Barbara Valtancoli; Inorganic Chemistry 38 (1999) 2064–2070; doi:10.1021/ic9810891

data_4321952
_publ_section_title
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 Palladium(II) Complexation byp-Cyclophane Receptors. A Solution and Solid
 State Study
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2064
_journal_page_last               2070
_journal_paper_doi               10.1021/ic9810891
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C35 H61 Cl4 N5 O17 Pd'
_chemical_formula_weight         1072.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   23.739(5)
_cell_length_b                   13.370(5)
_cell_length_c                   14.903(5)
_cell_measurement_temperature    293(2)
_cell_volume                     4730(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2301
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4307
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         2.67
_exptl_absorpt_coefficient_mu    0.690
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_F_000             2224
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.987
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4257
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.2359
_refine_ls_R_factor_obs          0.0640
_refine_ls_shift/esd_max         -1.011
_refine_ls_shift/esd_mean        0.042
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2261
_refine_ls_wR_factor_obs         0.1510
_reflns_number_observed          1881
_reflns_number_total             4307
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9810891_1.cif
_cod_data_source_block           pdcrifo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1037P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        4730.1(26)
_cod_database_code               4321952