Synthesis and crystal structures of <i>RE</i>~7~Zn~21+<i>x~</i>Si~2{‒~<i>x</i>} [<i>RE</i> = Ce, Pr, and Nd; 0.09(1) < <i>x</i> < 0.95(1)]
Hoos, James; Suen, Nian-Tzu; Bobev, Svilen; Acta Crystallographica Section C 70 (2014) 945–948; doi:10.1107/S2053229614019822

data_2019662
_publ_section_title
;
 Synthesis and crystal structures of
 <i>RE</i>~7~Zn~21+<i>x~</i>Si~2{--~<i>x</i>} [<i>RE</i> = Ce, Pr, and Nd;
 0.09(1) < <i>x</i> < 0.95(1)]
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              945
_journal_page_last               948
_journal_paper_doi               10.1107/S2053229614019822
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Nd7 Zn21.53 Si1.47 '
_chemical_formula_sum            'Nd7 Si1.47 Zn21.53'
_chemical_formula_weight         2458.20
_chemical_name_systematic
;
Heptaneodymium docosazinc silicon
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.345(2)
_cell_length_b                   17.001(2)
_cell_length_c                   4.4330(6)
_cell_measurement_reflns_used    781
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      5.37
_cell_volume                     1156.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2007)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1110
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            15582
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.274
_diffrn_reflns_theta_min         1.788
_exptl_absorpt_coefficient_mu    37.265
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2008)'
_exptl_crystal_colour            silver-gray
_exptl_crystal_density_diffrn    7.059
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2173
_exptl_crystal_size_max          0.025
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.010
_refine_diff_density_max         2.605
_refine_diff_density_min         -2.164
_refine_ls_extinction_coef       0.000130(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1617
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0082P)^2^+11.3847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0590
_reflns_number_gt                1147
_reflns_number_total             1617
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fn3179sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2019660--2019662.cif.'
_cod_original_cell_volume        1156.6(3)
_cod_database_code               2019662
_cod_database_fobs_code          2019662
_shelx_estimated_absorpt_t_min   0.456
_shelx_estimated_absorpt_t_max   0.707