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_4003323
_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            'C54 H55 Cl Cu N2 O3 P'
_chemical_formula_weight         909.96
_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_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.269(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6220(6)
_cell_length_b                   16.3129(10)
_cell_length_c                   24.6222(11)
_cell_measurement_reflns_used    567
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.993
_cell_measurement_theta_min      16.15
_cell_volume                     4640.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.979
_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  0.0952
_diffrn_reflns_av_unetI/netI     0.1192
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28428
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.884
_diffrn_reflns_theta_min         1.500
_exptl_absorpt_coefficient_mu    0.609
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6336
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         10855
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1438
_refine_ls_R_factor_gt           0.0738
_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^)+(0.0907P)^2^+6.6827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1728
_refine_ls_wR_factor_ref         0.2075
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6270
_reflns_number_total             10855
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm6b03879_si_001.cif
_cod_data_source_block           BN_Complex_3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4003323
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53812
_shelx_hkl_checksum              10062