Crystal Chemistry of the New Families of Interstitial Compounds R6Mg23C (R = La, Ce, Pr, Nd, Sm, or Gd) and Ce6Mg23Z (Z = C, Si, Ge, Sn, Pb, P, As, or Sb).
Wrubl, Federico; Manfrinetti, Pietro; Pani, Marcella; Solokha, Pavlo; Saccone, Adriana; Inorganic chemistry 55 (2015) 191–; doi:10.1021/acs.inorgchem.5b02114

data_4344476
_publ_section_title
;
 Crystal Chemistry of the New Families of Interstitial Compounds R6Mg23C
 (R = La, Ce, Pr, Nd, Sm, or Gd) and Ce6Mg23Z (Z = C, Si, Ge, Sn, Pb, P,
 As, or Sb).
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              191
_journal_paper_doi               10.1021/acs.inorgchem.5b02114
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C La6 Mg23'
_chemical_formula_weight         1404.6
_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                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   14.617(9)
_cell_length_b                   14.617(9)
_cell_length_c                   14.617(9)
_cell_measurement_temperature    298
_cell_volume                     3123(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bragg-Brentano PanAlytical diddractometer'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_pd_char_colour                  'dark grey'
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        100.00
_pd_meas_2theta_range_min        8.00
_pd_meas_number_of_points        4595
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.020004
_pd_proc_2theta_range_max        100.0002
_pd_proc_2theta_range_min        8.1201
_pd_proc_ls_background_function
;
linear interpolation between a set of background points with refinable heights
;
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        3.0488
_pd_proc_ls_prof_wR_expected     1.9846
_pd_proc_ls_prof_wR_factor       4.2996
_pd_proc_wavelength              1.540560
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_pd_spec_size_thick              0.01
_refine_ls_goodness_of_fit_all   2.17
_refine_ls_number_parameters     24
_refine_ls_number_reflns         230
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            3.2830
_refine_ls_shift/su_max          0.05
_cod_data_source_file            la6mg23c.txt
_cod_data_source_block           La6Mg23C
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 4344470--4344483.cif.
;
_cod_original_cell_volume        3123(6)
_cod_original_sg_symbol_H-M      'F M -3 M'
_cod_database_code               4344476
_pd_proc_ls_prof_cr_factor       17.7411
_pd_proc_ls_prof_cwr_factor      14.5563
_pd_proc_ls_prof_cwr_expected    6.7187
_pd_proc_ls_prof_chi2            4.6939
_pd_proc_ls_prof_echi2           5.2265