[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_7020255
_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            'C192 H216 F72 N28 O36 P12 Pd4'
_chemical_formula_weight         5657.17
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(0)
_cell_angle_beta                 118.4017(15)
_cell_angle_gamma                90.000(0)
_cell_formula_units_Z            2
_cell_length_a                   30.8974(9)
_cell_length_b                   21.7294(6)
_cell_length_c                   20.8416(6)
_cell_measurement_reflns_used    20096
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      50.929
_cell_measurement_theta_min      4.946
_cell_volume                     12308.4(6)
_computing_data_collection       'APEXII area detector''
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Apex2 V.1.0-27 (Bruker Nonius, 2005)'
_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  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            81414
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  0.8999
_exptl_absorpt_correction_T_min  0.8245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1 (Sheldrick, 2004)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5728
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.162
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.195
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1614
_refine_ls_number_reflns         29395
_refine_ls_number_restraints     475
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1986P)^2^+8.8973P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2375
_refine_ls_wR_factor_ref         0.2778
_reflns_number_gt                21393
_reflns_number_total             29395
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c2dt31116j.txt
_cod_data_source_block           0944010_b1_0s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        12308.4(7)
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7020255