Dynamic equilibrium between cyclic oligomers. Thermodynamic and structural characterization of a square and a triangle.
Cotton, F. Albert; Murillo, Carlos A.; Yu, Rongmin; Dalton transactions (Cambridge, England : 2003)  (2006) 3900–3905; doi:10.1039/b604928a

data_7007426
_publ_section_title
;
 Dynamic equilibrium between cyclic oligomers. Thermodynamic and
 structural characterization of a square and a triangle.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3900
_journal_page_last               3905
_journal_paper_doi               10.1039/b604928a
_journal_year                    2006
_chemical_formula_moiety
'C114 H90 F12 Mo6 N12 O24, 3.5(C H2 CL2 ), 3.5 (C2 H6 O), H2 O'
_chemical_formula_sum            'C124.5 H120 Cl7 F12 Mo6 N12 O28.5'
_chemical_formula_weight         3293.12
_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                103.632(7)
_cell_angle_beta                 100.921(6)
_cell_angle_gamma                97.011(6)
_cell_formula_units_Z            2
_cell_length_a                   12.657(5)
_cell_length_b                   20.015(7)
_cell_length_c                   29.685(11)
_cell_measurement_reflns_used    6905
_cell_measurement_temperature    186(2)
_cell_measurement_theta_max      50.13
_cell_measurement_theta_min      2.43
_cell_volume                     7066(5)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      186(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       '\W scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            41659
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.737
_exptl_absorpt_correction_T_max  0.8975
_exptl_absorpt_correction_T_min  0.8092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black-red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3318
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.925
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1712
_refine_ls_number_reflns         24540
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0808
_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^)+(0.0777P)^2^+59.3509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                19842
_reflns_number_total             24540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b604928a.txt
_cod_data_source_block           compound-2
_cod_original_cell_volume        7065(4)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C124.50 H120 Cl7 F12 Mo6 N12 O28.50'
_cod_database_code               7007426