Structural relationships between new carbide La14Sn(MnC6)3 and fully ordered La11(MnC6)3
Zaikina, Julia V.; Zhou, Haidong; Latturner, Susan E.; Journal of Solid State Chemistry 183 (2010) 2987–2994; doi:10.1016/j.jssc.2010.10.004

data_1563392
_publ_section_title
;
 Structural relationships between new carbide La14Sn(MnC6)3 and fully
 ordered La11(MnC6)3
;
_journal_issue                   12
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              2987
_journal_page_last               2994
_journal_paper_doi               10.1016/j.jssc.2010.10.004
_journal_volume                  183
_journal_year                    2010
_chemical_formula_moiety         'C18 La11 Mn3'
_chemical_formula_sum            'C18 La11 Mn3'
_chemical_formula_weight         1908.97
_chemical_name_common            'lanthanum-manganese carbide'
_chemical_name_systematic        'lanthanum-manganese carbide'
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.2649(9)
_cell_length_b                   15.2649(9)
_cell_length_c                   16.0129(10)
_cell_measurement_reflns_used    8186
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      56.221
_cell_measurement_theta_min      5.337
_cell_volume                     3231.4(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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11698
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    22.962
_exptl_absorpt_correction_T_max  0.3931
_exptl_absorpt_correction_T_min  0.1692
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    5.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4860
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.167
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.000301(8)
_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   1.341
_refine_ls_matrix_type           full
_refine_ls_number_parameters     98
_refine_ls_number_reflns         1641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.341
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0197
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+37.6804P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0465
_refine_ls_wR_factor_ref         0.0472
_reflns_number_gt                1553
_reflns_number_total             1641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2987.cif
_cod_data_source_block           La11Mn3C18
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1563392