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_1504497
_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            'C76 H98 N20 O50 Pd2'
_chemical_formula_weight         2304.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                90.00
_cell_angle_beta                 106.3290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.6438(13)
_cell_length_b                   10.0301(4)
_cell_length_c                   29.2548(12)
_cell_measurement_reflns_used    8224
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.079
_cell_measurement_theta_min      4.621
_cell_volume                     9192.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            32503
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    0.508
_exptl_absorpt_correction_T_max  0.9186
_exptl_absorpt_correction_T_min  0.8878
_exptl_crystal_colour            VIOLET
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4744
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.828
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         11328
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1211
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          4.681
_refine_ls_shift/su_mean         0.035
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1204P)^2^+76.3877P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2433
_refine_ls_wR_factor_ref         0.2667
_reflns_number_gt                8368
_reflns_number_total             11328
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol702701t-file003.cif
_cod_data_source_block           0621943_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        9192.2(6)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1504497