Flux growth of a new cobalt‒zinc‒tin ternary phase Co7+xZn3−xSn8 and its relationship to CoSn
Reynolds, Patricia C.; Stojanovic, Milorad; Latturner, Susan E.; Journal of Solid State Chemistry 184 (2011) 1875–1881; doi:10.1016/j.jssc.2011.05.019

data_1563243
_publ_section_title
;
 Flux growth of a new cobalt--zinc--tin ternary phase Co7+xZn3&#x2212;xSn8
 and its relationship to CoSn
;
_journal_issue                   7
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              1875
_journal_page_last               1881
_journal_paper_doi               10.1016/j.jssc.2011.05.019
_journal_volume                  184
_journal_year                    2011
_chemical_formula_moiety         'Co7.2 Sn8 Zn2.8'
_chemical_formula_sum            'Co7.2 Sn8 Zn2.8'
_chemical_formula_weight         1556.96
_chemical_name_common            'cobalt-zinc stannide'
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.1386(13)
_cell_length_b                   12.593(4)
_cell_length_c                   11.640(4)
_cell_measurement_temperature    296(2)
_cell_volume                     606.6(3)
_computing_cell_refinement       'Saint (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'Saint (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       '\f and  \w scans'
_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  0.1900
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3318
_diffrn_reflns_theta_full        28.10
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    31.329
_exptl_absorpt_correction_T_max  0.3671
_exptl_absorpt_correction_T_min  0.1457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    8.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube-like
_exptl_crystal_F_000             1365.5
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.716
_refine_diff_density_rms         0.508
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     41
_refine_ls_number_reflns         430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0000P)^2^+3.0560P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0739
_reflns_number_gt                407
_reflns_number_total             430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2011-184-1875.cif
_cod_data_source_block           CoSnZn
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        606.7(3)
_cod_database_code               1563243