Effects of Weak Intermolecular Interactions on the Molecular Isomerism of Tricobalt Metal Chains
Rasmus D. Poulsen; Jacob Overgaard; Alexander Schulman; Christina Østergaard; Carlos A. Murillo; Mark A. Spackman; Bo B. Iversen; Journal of the American Chemical Society 131 (2009) 7580–7591; doi:10.1021/ja8091032

data_4104473
_publ_section_title
;
 Effects of Weak Intermolecular Interactions on the Molecular Isomerism of
 Tricobalt Metal Chains
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7580
_journal_page_last               7591
_journal_paper_doi               10.1021/ja8091032
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C55.96 H47.56 Cl8.28 Co4 N16'
_chemical_formula_weight         1473.60
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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            6
_cell_length_a                   27.1026(3)
_cell_length_b                   27.1026(3)
_cell_length_c                   12.2397(4)
_cell_measurement_temperature    20(2)
_cell_volume                     8990.7(3)
_computing_cell_refinement       Saint+
_computing_data_collection       SMART
_computing_data_reduction        Saint+
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      20(2)
_diffrn_detector_type            SMART1000
_diffrn_measured_fraction_theta_full 0.751
_diffrn_measured_fraction_theta_max 0.751
_diffrn_measurement_device_type  '4-circle diffractometer'
_diffrn_measurement_method
;
            \f-scans
;
_diffrn_radiation_wavelength     0.643
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            216038
_diffrn_reflns_theta_full        29.30
_diffrn_reflns_theta_max         29.30
_diffrn_reflns_theta_min         1.76
_diffrn_source                   synchrotron
_diffrn_source_type              'NSLS beamline X3A1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.783
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4465
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.471
_refine_diff_density_min         -2.729
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.263(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         51287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0797P)^2^+3.4557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1401
_reflns_number_gt                42479
_reflns_number_total             51287
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ja8091032_si_002_1.cif
_cod_data_source_block           20K
_cod_database_code               4104473