Expanding the Cavity Size: Preparation of 2:1 Inclusion Complexes Based on Dinuclear Square Metallocycles
Víctor Blanco; Albert Gutiérrez; Carlos Platas-Iglesias; Carlos Peinador; José M. Quintela; Journal of Organic Chemistry 74 (2009) 6577–6583; doi:10.1021/jo901034c

data_4024800
_publ_section_title
;
Expanding the Cavity Size: Preparation of 2:1 Inclusion Complexes Based on
Dinuclear Square Metallocycles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6577
_journal_page_last               6583
_journal_paper_doi               10.1021/jo901034c
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C62 H80 F18 N9 O11 P3 Pd'
_chemical_formula_weight         1668.66
_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-97
_cell_angle_alpha                79.839(5)
_cell_angle_beta                 84.983(5)
_cell_angle_gamma                68.931(5)
_cell_formula_units_Z            2
_cell_length_a                   11.980(5)
_cell_length_b                   16.281(5)
_cell_length_c                   20.727(5)
_cell_measurement_reflns_used    10215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      53.207
_cell_measurement_theta_min      5.052
_cell_volume                     3712(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            37164
_diffrn_reflns_theta_full        28.41
_diffrn_reflns_theta_max         28.41
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.9671
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.484
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     939
_refine_ls_number_reflns         17351
_refine_ls_number_restraints     108
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.1341
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.071
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1096P)^2^+26.3641P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2568
_refine_ls_wR_factor_ref         0.2773
_reflns_number_gt                12553
_reflns_number_total             17351
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo901034c_si_003.cif
_cod_data_source_block           0838283_b1_0s
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4024800