Self-assembly of bowl-like trinuclear metallo-macrocycles.
Ning, Guo-Hong; Xie, Ting-Zheng; Pan, Yuan-Jiang; Li, Yi-Zhi; Yu, Shu-Yan; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3203–3211; doi:10.1039/b926138a

data_7025263
_publ_section_title
;
 Self-assembly of bowl-like trinuclear metallo-macrocycles.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3203
_journal_page_last               3211
_journal_paper_doi               10.1039/b926138a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C93 H87 N12 O15 Pd3, C4 H10 O, 3(F6 P), 3(C2 H3 N)'
_chemical_formula_sum            'C103 H106 F18 N15 O16 P3 Pd3'
_chemical_formula_weight         2564.14
_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                97.49(2)
_cell_angle_beta                 100.866(8)
_cell_angle_gamma                97.15(2)
_cell_formula_units_Z            2
_cell_length_a                   14.013(3)
_cell_length_b                   18.506(4)
_cell_length_c                   22.193(4)
_cell_measurement_reflns_used    3716
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      2.01
_cell_volume                     5538(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32622
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  0.8645
_exptl_absorpt_correction_T_min  0.8251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2604
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1427
_refine_ls_number_reflns         19302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+0.55P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                13416
_reflns_number_total             19302
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926138a.txt
_cod_data_source_block           1993c
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5537.8(19)
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7025263