Synthesis and crystal structure of La~21~Cr~8{-~2<i>a</i>}Al~<i>b~</i>Ge~7{-~<i>b</i>}C~12~ [<i>a</i> = 0.22(2) and <i>b</i> = 0.758(19)]
Pabla, Jaskarun; Janssen, Yuri; Simonson, Jack W.; Acta Crystallographica Section E 72 (2016) 1565–1568; doi:10.1107/S2056989016015668

data_2241882
_publ_section_title
;
 Synthesis and crystal structure of
 La~21~Cr~8{-~2<i>a</i>}Al~<i>b~</i>Ge~7{-~<i>b</i>}C~12~ [<i>a</i> =
 0.22(2) and <i>b</i> = 0.758(19)]
;
_journal_coeditor_code           PK2592
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1565
_journal_page_last               1568
_journal_paper_doi               10.1107/S2056989016015668
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'La21 Cr7.556 Al0.758 Ge6.242 C12'
_chemical_formula_moiety
;
C12 Cr7.556 Ge6 La12, 0.242(Ge), 0.758(Al)
;
_chemical_formula_sum            'C12 Al0.758 Cr7.556 Ge6.242 La21'
_chemical_formula_weight         3927.6
_chemical_name_systematic
;
Henicosalanthanum octachromium alumimium hexagermanium dodecacarbide
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.4048(6)
_cell_length_b                   16.4048(6)
_cell_length_c                   16.4048(6)
_cell_measurement_reflns_used    9327
_cell_measurement_temperature    294
_cell_measurement_theta_max      56.675
_cell_measurement_theta_min      4.965
_cell_volume                     4414.8(3)
_computing_cell_refinement
;
<i>APEX2</i> (Bruker, 2007) and <i>SAINT</i> (Bruker, 2007)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2007) and <i>SAINT</i> (Bruker, 2007)
;
_computing_data_reduction
;
<i>APEX2</i> (Bruker, 2007) and <i>SAINT</i> (Bruker, 2007)
;
_computing_molecular_graphics
;
<i>VESTA</i> (Momma & Izumi, 2011)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010)
;
_computing_structure_refinement
;
<i>JANA2006</i> (Pet\<r\`i\<cek <i>et al.</i>,  2014)
;
_computing_structure_solution
;
<i>SUPERFLIP</i> (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            40979
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    25.755
_exptl_absorpt_correction_T_max  0.52665
_exptl_absorpt_correction_T_min  0.34176
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2008)
;
_exptl_crystal_colour            metallic_black
_exptl_crystal_density_diffrn    5.9091
_exptl_crystal_description       plate
_exptl_crystal_F_000             6639.4
_exptl_crystal_size_max          0.119
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.073
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.83
_refine_ls_extinction_coef       81E1(15)
_refine_ls_extinction_method
;
B-C type 2 (Becker & Coppens, 1974)
;
_refine_ls_goodness_of_fit_ref   1.91
_refine_ls_number_constraints    1
_refine_ls_number_parameters     21
_refine_ls_number_reflns         328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0127
_refine_ls_R_factor_gt           0.0119
_refine_ls_shift/su_max          0.0150
_refine_ls_shift/su_mean         0.0023
_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          0.0447
_refine_ls_wR_factor_ref         0.0452
_reflns_number_gt                321
_reflns_number_total             328
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            pk2592sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        4414.8(5)
_cod_database_code               2241882
_cod_database_fobs_code          2241882