Electron Density Analysis of Metal Clusters with Semi-Interstitial Main Group Atoms. Chemical Bonding in [Co<sub>6</sub>X(CO)<sub>16</sub>]<sup>-</sup> Species.
Racioppi, S.; Della Pergola, R.; Colombo, V.; Sironi, A.; Macchi, P.; The journal of physical chemistry. A 122 (2018) 5004–5015; doi:10.1021/acs.jpca.8b02690

data_1552781
_publ_section_title
;
 Electron Density Analysis of Metal Clusters with Semi-Interstitial Main
 Group Atoms. Chemical Bonding in
 [Co<sub>6</sub>X(CO)<sub>16</sub>]<sup>-</sup> Species.
;
_journal_issue                   22
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              5004
_journal_page_last               5015
_journal_paper_doi               10.1021/acs.jpca.8b02690
_journal_volume                  122
_journal_year                    2018
_chemical_formula_sum            'C40 H20 Co6 O16 P2'
_chemical_formula_weight         1172.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_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             '15-Feb-18 T09:34:33-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 92.176(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0109(4)
_cell_length_b                   20.8610(8)
_cell_length_c                   20.4255(8)
_cell_measurement_reflns_used    8033
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      42.7352
_cell_measurement_theta_min      2.2212
_cell_volume                     4262.5(3)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  Bruker-APEXII
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_UB_11      -0.029370118
_diffrn_orient_matrix_UB_12      0.043493889
_diffrn_orient_matrix_UB_13      0.014134534
_diffrn_orient_matrix_UB_21      -0.043239340
_diffrn_orient_matrix_UB_22      0.0073528872
_diffrn_orient_matrix_UB_23      -0.044287838
_diffrn_orient_matrix_UB_31      -0.085181855
_diffrn_orient_matrix_UB_32      -0.018728809
_diffrn_orient_matrix_UB_33      0.015437307
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            121109
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         45.294
_diffrn_reflns_theta_min         1.952
_exptl_absorpt_coefficient_mu    2.428
_exptl_absorpt_correction_T_max  0.89398
_exptl_absorpt_correction_T_min  0.79472
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
SADABS-2004/1 - Bruker Nonius area detector scaling and absorption correction 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.14
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1917
_refine_ls_number_reflns         21540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.094
_refine_ls_R_factor_gt           0.032
_refine_ls_shift/su_max          0.04223
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.01 P)^2^ + 0.05 P + 0.00 + 0.00 sin(th)]
     where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
           q = 1.0
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.041
_reflns_number_gt                21211
_reflns_number_total             32541
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b02690_si_002.cif
_cod_data_source_block           mart58
_cod_database_code               1552781