New Roles for Icosahedral Clusters in Intermetallic Phases: Micelle-like Segregation of Ca-Cd and Cu-Cd Interactions in Ca10Cd27Cu2
Amelia B. Hadler; Nicholas A. Harris; Daniel C. Fredrickson; Journal of the American Chemical Society 135 (2013) 17369–17378; doi:10.1021/ja407291t

data_4121146
_publ_contact_author_address
; Department of Chemistry
University of Wisconsin
1101 University Avenue
Madison, WI
53706
;
_publ_contact_author_email       danny@chem.wisc.edu
_publ_contact_author_name        ' Daniel C. Fredrickson'
_publ_section_title
;
 New Roles for Icosahedral Clusters in Intermetallic Phases: Micelle-like
 Segregation of Ca-Cd and Cu-Cd Interactions in Ca10Cd27Cu2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17369
_journal_page_last               17378
_journal_paper_doi               10.1021/ja407291t
_journal_volume                  135
_journal_year                    2013
_chemical_formula_sum            'Ca10.399 Cd26.704 Cu1.937'
_chemical_formula_weight         3541.71
_chemical_name_common            Ca10Cd27Cu2
_chemical_name_systematic        ' ?'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_method           'Jana2006 Version : 01/07/2011'
_cell_angle_alpha                90
_cell_angle_beta                 104.3959(14)
_cell_angle_gamma                90
_cell_formula_units_Z            6
_cell_length_a                   22.7005(6)
_cell_length_b                   15.5829(4)
_cell_length_c                   16.2015(4)
_cell_measurement_temperature    293
_cell_volume                     5551.2(2)
_computing_cell_refinement       'SAINT Ver. 7.68A (Bruker-AXS, 2007)'
_computing_data_collection       ' APEX2 Ver 2010. 11-3 (Bruker-AXS, 2010)'
_computing_data_reduction        'SAINT Ver. 7.68A'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.50\% \w and 0.5\% \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_source         'x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            193527
_diffrn_reflns_theta_full        36.49
_diffrn_reflns_theta_max         36.49
_diffrn_reflns_theta_min         1.3
_diffrn_source                   'microfocus sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.486
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5502
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS, 2007)
;
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    6.3545
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             9313
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.038
_exptl_crystal_size_min          0.036
_refine_diff_density_max         4.92
_refine_diff_density_min         -3.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.37
_refine_ls_goodness_of_fit_ref   1.27
_refine_ls_number_constraints    37
_refine_ls_number_parameters     290
_refine_ls_number_reflns         13968
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.0125
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0562
_refine_ls_wR_factor_ref         0.0618
_reflns_number_gt                10077
_reflns_number_total             13968
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja407291t_si_002.cif
_cod_data_source_block           I
_cod_original_cell_volume        5551.2(3)
_cod_database_code               4121146
_cod_database_fobs_code          4121146