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_4104476
_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_moiety         'Co3 Cl2 N12 C40 H32, 2.11(C H2 Cl2)'
_chemical_formula_sum            'C42.11 H35.7 Cl6.21 Co3 N12'
_chemical_formula_weight         1106.80
_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'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '20-Nov-11 T10:41:00-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.132(3)
_cell_length_b                   27.132(3)
_cell_length_c                   12.201(2)
_cell_measurement_temperature    100(1)
_cell_volume                     8982(2)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_detector_type            SMART1000
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method
;
            Narrow slices collected using \f- and \w-scans
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            133079
_diffrn_reflns_theta_max         42.47
_diffrn_reflns_theta_min         1.56
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS (Sheldrick, 2008)
;
_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         1.58
_refine_diff_density_min         -0.953
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.026(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.316
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     850
_refine_ls_number_reflns         13322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.043
_refine_ls_R_factor_gt           0.031
_refine_ls_shift/su_max          0.01524
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s^2^(Fo^2^)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.055
_reflns_number_gt                13322
_reflns_number_total             30432
_reflns_threshold_expression     >3\s(I)
_cod_data_source_file            ja8091032_si_003.cif
_cod_data_source_block           100K
_cod_original_cell_volume        8981.7(20)
_cod_original_formula_sum        'C42.11 H35.70 Cl6.21 Co3 N12'
_cod_database_code               4104476