Solution and Solid State Studies of a Triangle-Square Equilibrium: Anion-Induced Selective Crystallization in Supramolecular Self-Assembly
Manuela Schweiger; S. Russell Seidel; Atta M. Arif; Peter J. Stang; Inorganic Chemistry 41 (2002) 2556–2559; doi:10.1021/ic0112692

data_4317959
_publ_section_title
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 Solution and Solid State Studies of a Triangle-Square Equilibrium:
 Anion-Induced Selective Crystallization in Supramolecular Self-Assembly
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2556
_journal_page_last               2559
_journal_paper_doi               10.1021/ic0112692
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C86 H130 F24 N14 O36 P8 Pt4 S8'
_chemical_formula_weight         3676.64
_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                80.901(7)
_cell_angle_beta                 74.906(10)
_cell_angle_gamma                87.888(13)
_cell_formula_units_Z            1
_cell_length_a                   11.5726(16)
_cell_length_b                   17.160(3)
_cell_length_c                   21.568(4)
_cell_measurement_reflns_used    156740
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.02
_cell_volume                     4083.3(12)
_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      200(1)
_diffrn_measured_fraction_theta_full 0.607
_diffrn_measured_fraction_theta_max 0.607
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus 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  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0890
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12746
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    3.686
_exptl_absorpt_correction_T_max  0.7570
_exptl_absorpt_correction_T_min  0.4251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.260
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         8771
_refine_ls_number_restraints     150
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0948
_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^)+(0.1084P)^2^+146.8248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2364
_refine_ls_wR_factor_ref         0.2719
_reflns_number_gt                5862
_reflns_number_total             8771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0112692_1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        4083.2(12)
_cod_database_code               4317959