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_1563394
_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 La14 Mn3 Sn'
_chemical_formula_sum            'C18 La14 Mn3 Sn'
_chemical_formula_weight         2444.43
_chemical_name_common            'lanthanum-tin-manganese carbide'
_chemical_name_systematic        'lanthanum-tin-manganese carbide'
_space_group_IT_number           174
_space_group_name_Hall           'P -6'
_space_group_name_H-M_alt        'P -6'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'P -6'
_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            1
_cell_length_a                   8.75000(10)
_cell_length_b                   8.75000(10)
_cell_length_c                   10.4640(2)
_cell_measurement_reflns_used    5409
_cell_measurement_temperature    150
_cell_measurement_theta_max      94.311
_cell_measurement_theta_min      5.376
_cell_volume                     693.816(17)
_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      150
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0433
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5877
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    23.202
_exptl_absorpt_correction_T_max  0.8011
_exptl_absorpt_correction_T_min  0.2292
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    5.850
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1031
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.283
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.338
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.18(8)
_refine_ls_extinction_coef       0.00122(10)
_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   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0290
_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^)+(0.0000P)^2^+10.3398P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0580
_refine_ls_wR_factor_ref         0.0584
_reflns_number_gt                1416
_reflns_number_total             1432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2010-183-2987.cif
_cod_data_source_block           La14SnMn3C18_150K
_cod_database_code               1563394