Chiral metallacyclophanes: self-assembly, characterization, and application in asymmetric catalysis.
Hua, Jiang; Lin, Wenbin; Organic letters 6 (2004) 861–864; doi:10.1021/ol036111v

data_1506883
_publ_section_title
;
 Chiral metallacyclophanes: self-assembly, characterization, and
 application in asymmetric catalysis.
;
_journal_issue                   6
_journal_name_full               'Organic letters'
_journal_page_first              861
_journal_page_last               864
_journal_paper_doi               10.1021/ol036111v
_journal_volume                  6
_journal_year                    2004
_chemical_formula_sum            'C153 H186 Cl2 O8 P8 Pt4'
_chemical_formula_weight         3252.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0887(14)
_cell_length_b                   27.889(2)
_cell_length_c                   28.778(2)
_cell_measurement_temperature    173(2)
_cell_volume                     15320.4(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.1102
_diffrn_reflns_av_sigmaI/netI    0.2145
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51932
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    3.811
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6536
_refine_diff_density_max         2.133
_refine_diff_density_min         -4.458
_refine_diff_density_rms         0.295
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.042(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         26484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1825
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.989
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1161P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                15071
_reflns_number_total             26484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol036111vsi20031029_105246.cif
_cod_data_source_block           Compound_2
_cod_database_code               1506883