Rare-earth manganese germanides RE2+MnGe2+ (RE=La, Ce) built from four-membered rings and stellae quadrangulae of Mn-centred tetrahedra
Oliynyk, Anton O.; Mar, Arthur; Journal of Solid State Chemistry 206 (2013) 60–65; doi:10.1016/j.jssc.2013.07.025

data_1562523
_publ_section_title
;
 Rare-earth manganese germanides RE2+MnGe2+ (RE=La, Ce) built from
 four-membered rings and stellae quadrangulae of Mn-centred tetrahedra
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              60
_journal_page_last               65
_journal_paper_doi               10.1016/j.jssc.2013.07.025
_journal_volume                  206
_journal_year                    2013
_chemical_formula_structural     'La2.12 Mn Ge2.16'
_chemical_formula_sum            'Ge2.16 La2.12 Mn'
_chemical_formula_weight         507.10
_chemical_name_common            'lanthanum manganese germanide (2.12/1/2.16)'
_chemical_name_systematic        'lanthanum manganese germanide (2.12/1/2.16)'
_space_group_IT_number           129
_space_group_name_Hall           '-P 4a 2a'
_space_group_name_H-M_alt        'P 4/n m m :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_atom_sites_solution_hydrogens   .
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   16.0491(4)
_cell_length_b                   16.0491(4)
_cell_length_c                   8.1587(2)
_cell_measurement_reflns_used    8637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.19
_cell_measurement_theta_min      2.50
_cell_volume                     2101.47(9)
_computing_cell_refinement       'Bruker SAINT 7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART 5.054 (Bruker, 1999)'
_computing_data_reduction        'Bruker SAINT 7.68A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'Bruker SHELXTL 6.12'
_computing_structure_refinement  'Bruker SHELXTL 6.12'
_computing_structure_solution    'Bruker SHELXTL 6.12'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            29480
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    31.277
_exptl_absorpt_correction_T_max  0.4627
_exptl_absorpt_correction_T_min  0.2334
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3445
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.657
_refine_diff_density_min         -5.732
_refine_diff_density_rms         0.322
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    .
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         2227
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0223
_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^)+(0.0116P)^2^+18.2749P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0421
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                1880
_reflns_number_total             2227
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            JSSC-2013-206-60.cif
_cod_data_source_block           la2mnge2
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               1562523