Complexation of pyrene in aqueous solution with a self-assembled palladium metallocycle.
Peinador, Carlos; Pía, Elena; Blanco, Víctor; García, Marcos D; Quintela, José M; Organic letters 12 (2010) 1380–1383; doi:10.1021/ol1004577

data_1502929
_publ_section_title
;
 Complexation of pyrene in aqueous solution with a self-assembled
 palladium metallocycle.
;
_journal_issue                   7
_journal_name_full               'Organic letters'
_journal_page_first              1380
_journal_page_last               1383
_journal_paper_doi               10.1021/ol1004577
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C64 H62 N16 O33 Pd2'
_chemical_formula_weight         1796.10
_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                89.769(5)
_cell_angle_beta                 70.447(5)
_cell_angle_gamma                84.337(5)
_cell_formula_units_Z            2
_cell_length_a                   14.326(5)
_cell_length_b                   17.092(5)
_cell_length_c                   17.164(5)
_cell_measurement_reflns_used    1915
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.165
_cell_measurement_theta_min      2.705
_cell_volume                     3939(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16203
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.9316
_exptl_absorpt_correction_T_min  0.7774
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.756
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.916
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1064
_refine_ls_number_reflns         16203
_refine_ls_number_restraints     126
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0853P)^2^+36.2815P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1678
_refine_ls_wR_factor_ref         0.1807
_reflns_number_gt                13480
_reflns_number_total             16203
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol1004577_si_002.cif
_cod_data_source_block           pv01mdg1n
_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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1502929