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_4515885
_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            'C63 H36 Cl4 Co15 N2 O38 Pd9'
_chemical_formula_weight         3412.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.9095(15)
_cell_length_b                   12.7628(7)
_cell_length_c                   25.9267(15)
_cell_measurement_reflns_used    9644
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3395
_cell_measurement_theta_min      2.2225
_cell_volume                     8573.4(8)
_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  'PHOTON100 area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            106951
_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         25.999
_diffrn_reflns_theta_min         1.572
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.858
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4577
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption corrections SADABS).
 R(int) = 0.1502 (selected reflections only, before parameter refinement)
 R(int) = 0.0906 (selected reflections only, after parameter refinement)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.644
_exptl_crystal_description       prism
_exptl_crystal_F_000             6476
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         4.148
_refine_diff_density_min         -3.081
_refine_diff_density_rms         0.679
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.15(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1177
_refine_ls_number_reflns         16811
_refine_ls_number_restraints     1714
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.1166
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+1847.8679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3128
_refine_ls_wR_factor_ref         0.3135
_reflns_Friedel_coverage         0.954
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                16425
_reflns_number_total             16811
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b02109_si_001.cif
_cod_data_source_block           2
_cod_database_code               4515885
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.475
_shelx_estimated_absorpt_t_max   0.593
_shelx_res_checksum              53538
_shelx_hkl_checksum              36186