Ligand-Exchange-Induced Growth of an Atomically Precise Cu29 Nanocluster from a Smaller Cluster
Nguyen, Thuy-Ai D.; Jones, Zachary R.; Leto, Domenick F.; Wu, Guang; Scott, Susannah L.; Hayton, Trevor W.; Chemistry of Materials 28 (2016) 8385–; doi:10.1021/acs.chemmater.6b03879

data_4003322
_publ_section_title
;
 Ligand-Exchange-Induced Growth of an Atomically Precise Cu29 Nanocluster
 from a Smaller Cluster
;
_journal_issue                   22
_journal_name_full               'Chemistry of Materials'
_journal_page_first              8385
_journal_paper_doi               10.1021/acs.chemmater.6b03879
_journal_volume                  28
_journal_year                    2016
_chemical_formula_sum            'C387 H291 Cl5 Cu29 N24'
_chemical_formula_weight         7297.33
_space_group_crystal_system      trigonal
_space_group_IT_number           159
_space_group_name_Hall           'P 3 -2c'
_space_group_name_H-M_alt        'P 3 1 c'
_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            2
_cell_length_a                   22.4465(9)
_cell_length_b                   22.4465(9)
_cell_length_c                   38.2453(18)
_cell_measurement_reflns_used    1277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      102.958
_cell_measurement_theta_min      37.882
_cell_volume                     16688.1(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1031
_diffrn_reflns_av_unetI/netI     0.1345
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            41840
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.713
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_min         1.047
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue_black
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_description       block
_exptl_crystal_F_000             7414
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1131
_refine_ls_number_reflns         14483
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.1383
_refine_ls_R_factor_gt           0.0697
_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^)+(0.1000P)^2^+0.3333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                8791
_reflns_number_total             14483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b03879_si_001.cif
_cod_data_source_block           BN_Complex_2
_cod_original_cell_volume        16688.1(16)
_cod_database_code               4003322
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              5547
_shelx_hkl_checksum              87246