Incorporating a Flexible Crown Ether into Neutral Discrete Self-Assemblies Driven by Metal Coordination
Feihe Huang; Hai-Bo Yang; Neeladri Das; Umamageswaran Maran; Atta M. Arif; Harry W. Gibson; Peter J. Stang; Journal of Organic Chemistry 71 (2006) 6623–6625; doi:10.1021/jo061007n

data_4021908
_publ_contact_author_address
;
Department of Chemistry 
Yuquan Campus
Zhejiang University
Hangzhou 310027, P. R. China
;
_publ_contact_author_email       fhuang@zju.edu.cn
_publ_contact_author_fax         86-571-87951895
_publ_contact_author_name        'Feihe Huang'
_publ_contact_author_phone       86-571-87953189
_publ_section_title
;
 Incorporating a Flexible Crown Ether into Neutral Discrete
 Self-Assemblies Driven by Metal Coordination
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6623
_journal_page_last               6625
_journal_paper_doi               10.1021/jo061007n
_journal_volume                  71
_journal_year                    2006
_chemical_formula_moiety         'C68 H106 O14 P4 Pt2,0.5(C5 H12)'
_chemical_formula_sum            'C70.5 H112 O14 P4 Pt2'
_chemical_formula_weight         1697.66
_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                106.507(3)
_cell_angle_beta                 96.998(4)
_cell_angle_gamma                102.985(3)
_cell_formula_units_Z            2
_cell_length_a                   12.4457(6)
_cell_length_b                   15.6835(9)
_cell_length_c                   20.4400(10)
_cell_measurement_reflns_used    10082
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     3653.1(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractomer'
_diffrn_measurement_method       'Phi and Omega scan'
_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  0.0503
_diffrn_reflns_av_sigmaI/netI    0.0640
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19805
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    3.973
_exptl_absorpt_correction_T_max  0.8261
_exptl_absorpt_correction_T_min  0.3819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1726
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.825
_refine_diff_density_min         -2.277
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       0.0021(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   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         12289
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1071P)^2^+27.6042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1813
_refine_ls_wR_factor_ref         0.2116
_reflns_number_gt                8831
_reflns_number_total             12289
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo061007nsi20060602_061408.cif
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C70.50 H112 O14 P4 Pt2'
_cod_database_code               4021908