SrZn~11~: a new binary compound with the BaCd~11~ structure
Kal, Subhadeep; Stoyanov, Emil; Groy, Thomas L.; Häussermann, Ulrich; Acta Crystallographica Section C 63 (2007) i96–i98; doi:10.1107/S0108270107041972

data_2016186
_publ_section_title
;
 SrZn~11~: a new binary compound with the BaCd~11~ structure
;
_journal_coeditor_code           FA3104
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i96
_journal_page_last               i98
_journal_paper_doi               10.1107/S0108270107041972
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Sr Zn11'
_chemical_formula_moiety         'Zn11 , Sr'
_chemical_formula_sum            'Sr Zn11'
_chemical_formula_weight         806.69
_chemical_name_systematic
;
strontium undecazinc
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.749(3)
_cell_length_b                   10.749(3)
_cell_length_c                   6.899(4)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      53.848
_cell_measurement_theta_min      7.016
_cell_volume                     797.1(6)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2003b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3644
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    38.970
_exptl_absorpt_correction_T_max  0.101
_exptl_absorpt_correction_T_min  0.075
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003a)'
_exptl_crystal_colour            'metallic grey'
_exptl_crystal_density_diffrn    6.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.039
_refine_diff_density_min         -1.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         258
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[s^2^(Fo^2^)+(0.0305P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                214
_reflns_number_total             258
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-I 4bd 2'
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               2016186
_cod_database_fobs_code          2016186