Directed Assembly of Mesoscopic Metallocycles with Controllable Size, Chirality, and Functionality Based on the Robust Pt-Alkynyl Linkage
Hua Jiang; Wenbin Lin; Journal of the American Chemical Society 128 (2006) 11286–11297; doi:10.1021/ja0633013

data_4110847
_publ_section_title
;
 Directed Assembly of Mesoscopic Metallocycles with Controllable Size,
 Chirality, and Functionality Based on the Robust Pt-Alkynyl Linkage
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11286
_journal_page_last               11297
_journal_paper_doi               10.1021/ja0633013
_journal_volume                  128
_journal_year                    2006
_chemical_formula_sum            'C52 H80 Cl2 O2 P4 Pt2'
_chemical_formula_weight         1322.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_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            16
_cell_length_a                   22.202(19)
_cell_length_b                   26.62(2)
_cell_length_c                   38.95(3)
_cell_measurement_temperature    173(2)
_cell_volume                     23020(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.2071
_diffrn_reflns_av_sigmaI/netI    0.2584
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            64887
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         1.82
_exptl_absorpt_coefficient_mu    5.095
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             10528
_refine_diff_density_max         2.367
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.404
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.023(16)
_refine_ls_extinction_coef       0.00047(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         21458
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1931
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          9.069
_refine_ls_shift/su_mean         0.386
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+9.3689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2144
_reflns_number_gt                11230
_reflns_number_total             21458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0633013si20060511_113338_1.cif
_cod_data_source_block           (L-OEt)[Pt]2Cl2
_cod_original_cell_volume        23022(33)
_cod_database_code               4110847