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_1552782
_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             '14-Feb-18 T18:39:56-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 92.1609(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.01803(6)
_cell_length_b                   20.87369(9)
_cell_length_c                   20.43821(9)
_cell_measurement_reflns_used    95741
_cell_measurement_temperature    109.99(14)
_cell_measurement_theta_max      45.235
_cell_measurement_theta_min      1.941
_cell_volume                     4270.86(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      109.99(14)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0077464
_diffrn_orient_matrix_UB_12      0.0148645
_diffrn_orient_matrix_UB_13      0.031118
_diffrn_orient_matrix_UB_21      0.013585
_diffrn_orient_matrix_UB_22      -0.0302601
_diffrn_orient_matrix_UB_23      0.0145771
_diffrn_orient_matrix_UB_31      0.0690991
_diffrn_orient_matrix_UB_32      0.0042794
_diffrn_orient_matrix_UB_33      -0.0050213
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            329282
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         45.5063
_diffrn_reflns_theta_min         1.9512
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.423
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
                        a multifaceted crystal model
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.823
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.25
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1917
_refine_ls_number_reflns         28825
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.045
_refine_ls_R_factor_gt           0.022
_refine_ls_shift/su_max          0.0434
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;    calc w2 = q/[s^2^(Fo^2^) + (0.03 P)^2^ + 0.58 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          0.0678
_refine_ls_wR_factor_ref         0.05
_reflns_number_gt                28308
_reflns_number_total             36061
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp8b02690_si_003.cif
_cod_data_source_block           mart58_u
_cod_database_code               1552782