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_4317960
_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            'C72 H148 B36 Co2 F12 N8 O19 P6 Pt3 S4'
_chemical_formula_weight         3064.33
_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                79.2671(14)
_cell_angle_beta                 72.8745(12)
_cell_angle_gamma                62.5075(13)
_cell_formula_units_Z            2
_cell_length_a                   17.8621(4)
_cell_length_b                   18.1176(4)
_cell_length_c                   24.7289(5)
_cell_measurement_reflns_used    157197
_cell_measurement_temperature    170(1)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      1.02
_cell_volume                     6772.3(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      170(1)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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  0.0465
_diffrn_reflns_av_sigmaI/netI    0.0748
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            35929
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.49
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    3.531
_exptl_absorpt_correction_T_max  0.6568
_exptl_absorpt_correction_T_min  0.5386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3036
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         3.933
_refine_diff_density_min         -2.261
_refine_diff_density_rms         0.228
_refine_ls_extinction_coef       0.00121(13)
_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   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         22529
_refine_ls_number_restraints     125
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1065
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.468
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0710P)^2^+189.7011P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                17395
_reflns_number_total             22529
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0112692_2.cif
_cod_data_source_block           5
_cod_depositor_comments
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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_database_code               4317960