[2]Catenanes and inclusion complexes derived from self-assembled rectangular Pd(II) and Pt(II) metallocycles.
Alvariño, Cristina; Terenzi, Alessio; Blanco, Víctor; García, Marcos D; Peinador, Carlos; Quintela, José M; Dalton transactions (Cambridge, England : 2003) 41 (2012) 11992–11998; doi:10.1039/c2dt31116j

data_7020254
_publ_section_title
;
 [2]Catenanes and inclusion complexes derived from self-assembled
 rectangular Pd(II) and Pt(II) metallocycles.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11992
_journal_page_last               11998
_journal_paper_doi               10.1039/c2dt31116j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C39 H44 F18 N7 O7 P3 Pd'
_chemical_formula_weight         1264.12
_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                81.470(2)
_cell_angle_beta                 73.532(2)
_cell_angle_gamma                66.056(2)
_cell_formula_units_Z            2
_cell_length_a                   12.1541(4)
_cell_length_b                   14.5559(5)
_cell_length_c                   17.0550(5)
_cell_measurement_reflns_used    17582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.340
_cell_measurement_theta_min      4.985
_cell_volume                     2642.58(16)
_computing_cell_refinement       'SAINT V7.12A in Apex2 suite.'
_computing_data_collection       'Apex2 V.1.0-27 (Bruker Nonius, 2005)'
_computing_data_reduction        'SAINT and XPREP Ver. 6.14 2003 Bruker-AXS'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 in SHELXTL suite Ver. 6.12'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'APEXII area detector'
_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  0.0413
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            69366
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  0.9311
_exptl_absorpt_correction_T_min  0.8507
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_platon_squeeze_details
;
'After refining the structure
a large void in the structure
filled with scattered electron density was present.
Attempts to model the density were unsuccessful and the
SQUEEZE routine inside PLATON was used to remove two ill
defined nitromethane molecules from the data.
The potential solvent volume was 294.6 A3 (11% of the cell
volume) and accounted for a total of 62 electrons,
this would be in good agreement with two heavily
disordered nitromethane molecules into the unit cell
(64 electrons).'
;
_refine_diff_density_max         2.568
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         13029
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0777
_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^)+(0.1463P)^2^+4.0865P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2422
_reflns_number_gt                9826
_reflns_number_total             13029
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31116j.txt
_cod_data_source_block           0942687_b2_0s-sr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2642.58(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7020254