Cluster Core Isomerism Induced by Crystal Packing Effects in the [HCo<sub>15</sub>Pd<sub>9</sub>C<sub>3</sub>(CO)<sub>38</sub>]<sup>2-</sup> Molecular Nanocluster.
Berti, Beatrice; Ciabatti, Iacopo; Femoni, Cristina; Iapalucci, Maria Carmela; Zacchini, Stefano; ACS omega 3 (2018) 13239–13250; doi:10.1021/acsomega.8b02109

data_4515890
_publ_section_title
;
 Cluster Core Isomerism Induced by Crystal Packing Effects in the
 [HCo<sub>15</sub>Pd<sub>9</sub>C<sub>3</sub>(CO)<sub>38</sub>]<sup>2-</sup>
 Molecular Nanocluster.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              13239
_journal_page_last               13250
_journal_paper_doi               10.1021/acsomega.8b02109
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C79 H36 Co15 O38 P2 Pd9'
_chemical_formula_weight         3496.57
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   18.8375(14)
_cell_length_b                   18.8375(14)
_cell_length_c                   22.4956(19)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.5085
_cell_measurement_theta_min      2.1995
_cell_volume                     6913.1(9)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 1999)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.993
_diffrn_reflns_theta_min         2.162
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.0982
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1700 (selected reflections only, before parameter refinement)
 R(int) = 0.0973 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.520
_exptl_crystal_description       prism
_exptl_crystal_F_000             4989
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.140
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.73(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0743
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6051
_reflns_number_total             6690
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02109_si_001.cif
_cod_data_source_block           7
_cod_original_cell_volume        6913.1(12)
_cod_database_code               4515890
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.415
_shelx_estimated_absorpt_t_max   0.575
_shelx_res_checksum              74734
_shelx_hkl_checksum              40398