Reshaping molecules through cocrystallization. Comparison of the structures of Hg{Co(CO)4}2 and Hg{Co(CO)4}2*00B7;C60*00B7;toluene
Faye L. Bowles; Marilyn M. Olmstead; Christine M. Beavers; Alan L. Balch; Chem.Commun. 49 (2013) 5921–; doi:10.1039/c3cc41773e

data_7109404
_publ_section_title
;
 Reshaping molecules through cocrystallization. Comparison of the
 structures of Hg{Co(CO)4}2 and Hg{Co(CO)4}2*00B7;C60*00B7;toluene
;
_journal_name_full               Chem.Commun.
_journal_page_first              5921
_journal_paper_doi               10.1039/c3cc41773e
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C60, C8 Co2 Hg O8, C7 H8'
_chemical_formula_sum            'C75 H8 Co2 Hg O8'
_chemical_formula_weight         1355.26
_chemical_name_common            Hg[Co(CO)4)]2.C60.toluene
_chemical_name_systematic
;
?
;
_space_group_IT_number           56
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_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            4
_cell_length_a                   10.1012(4)
_cell_length_b                   13.6265(6)
_cell_length_c                   32.2524(13)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.71
_cell_measurement_theta_min      3.26
_cell_volume                     4439.3(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'Apex2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL, XP (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker Apex II'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            45810
_diffrn_reflns_theta_full        33.63
_diffrn_reflns_theta_max         33.63
_diffrn_reflns_theta_min         2.82
_exptl_absorpt_coefficient_mu    4.266
_exptl_absorpt_correction_T_max  0.9873
_exptl_absorpt_correction_T_min  0.9586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.028
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.009
_exptl_crystal_size_min          0.003
_refine_diff_density_max         1.580
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6752
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.196
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0490
_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^)+(0.0000P)^2^+26.9495P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                5807
_reflns_number_total             6752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc41773e.txt
_cod_data_source_block           fb06
_cod_database_code               7109404