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_4321953
_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            'C30 H50 Cl4 N6 O9 Pd2'
_chemical_formula_weight         993.36
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                74.980(10)
_cell_angle_beta                 78.190(9)
_cell_angle_gamma                83.480(12)
_cell_formula_units_Z            2
_cell_length_a                   10.4690(11)
_cell_length_b                   13.307(2)
_cell_length_c                   15.152(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1991.5(5)
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5193
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    1.227
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             1008
_refine_diff_density_max         0.915
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.012
_refine_ls_goodness_of_fit_obs   1.047
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_restrained_S_obs      1.047
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_obs          0.0790
_refine_ls_shift/esd_max         0.031
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+34.9197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2403
_refine_ls_wR_factor_obs         0.1910
_reflns_number_observed          3077
_reflns_number_total             3729
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9810891_2.cif
_cod_data_source_block           pdphen
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0893P)^2^+34.9197P] 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^)+(0.0893P)^2^+34.9197P] 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        1991.5(4)
_cod_database_code               4321953