Self-assembly of 1:2 inclusion complexes between a metallocycle host and dihydroxyaromatic guests: a redox controlled complexation process.
Blanco, Víctor; Chas, Marcos; Abella, Dolores; Pía, Elena; Platas-Iglesias, Carlos; Peinador, Carlos; Quintela, José M; Organic letters 10 (2008) 409–412; doi:10.1021/ol702701t

data_1504496
_publ_section_title
;
 Self-assembly of 1:2 inclusion complexes between a metallocycle host and
 dihydroxyaromatic guests: a redox controlled complexation process.
;
_journal_issue                   3
_journal_name_full               'Organic letters'
_journal_page_first              409
_journal_page_last               412
_journal_paper_doi               10.1021/ol702701t
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C82 H104 N21 Na O47 Pd2'
_chemical_formula_weight         2371.66
_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                94.1310(10)
_cell_angle_beta                 90.8880(10)
_cell_angle_gamma                103.3690(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1583(5)
_cell_length_b                   16.1744(9)
_cell_length_c                   34.3536(18)
_cell_measurement_reflns_used    9161
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      52.643
_cell_measurement_theta_min      4.688
_cell_volume                     4935.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0917
_diffrn_reflns_av_sigmaI/netI    0.1337
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            67698
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         0.59
_exptl_absorpt_coefficient_mu    0.477
_exptl_absorpt_correction_T_max  0.9765
_exptl_absorpt_correction_T_min  0.8779
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             2444
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1413
_refine_ls_number_reflns         24368
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          9.243
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+1.4404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1639
_reflns_number_gt                13890
_reflns_number_total             24368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol702701t-file003.cif
_cod_data_source_block           0609546s
_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_values 1715 2011-07-08 13:25:40Z adriana 

2023-04-18
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1185.83
_cod_original_formula_units_Z            4
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C41 H52 N10.50 Na0.50 O23.50 Pd'
_cod_database_code               1504496