Quaternary Germanides RE4Mn2InGe4 (RE = La-Nd, Sm, Gd-Tm, Lu)
Anton O. Oliynyk; Stanislav S. Stoyko; Arthur Mar; Inorganic Chemistry 52 (2013) 8264–8271; doi:10.1021/ic401171v

data_4335508
_publ_contact_author_address
; Department of Chemistry
  University of Alberta
  Edmonton, AB
  Canada  T6G 2G2
;
_publ_contact_author_email       arthur.mar@ualberta.ca
_publ_contact_author_fax         '(780) 492-8231'
_publ_contact_author_name        'Dr. Arthur Mar'
_publ_contact_author_phone       '(780) 492-5592'
_publ_section_title
;
 Quaternary Germanides RE4Mn2InGe4 (RE = La-Nd, Sm, Gd-Tm, Lu)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8264
_journal_page_last               8271
_journal_paper_doi               10.1021/ic401171v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Ce4 Mn2 In0.92 Ge4'
_chemical_formula_sum            'Ce4 Ge4 In0.92 Mn2'
_chemical_formula_weight         1066.93
_chemical_name_common            'cerium manganese indium germanide (4/2/1/4)'
_chemical_name_systematic        'cerium manganese indium germanide (4/2/1/4)'
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 106.6390(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4357(6)
_cell_length_b                   4.3652(2)
_cell_length_c                   7.3742(3)
_cell_measurement_reflns_used    5074
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.02
_cell_measurement_theta_min      2.59
_cell_volume                     506.91(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8/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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3628
_diffrn_reflns_theta_full        33.18
_diffrn_reflns_theta_max         33.18
_diffrn_reflns_theta_min         2.59
_exptl_absorpt_coefficient_mu    33.603
_exptl_absorpt_correction_T_max  0.3092
_exptl_absorpt_correction_T_min  0.0670
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Bruker SHELXTL 6.12 (Sheldrick, 2001)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.990
_exptl_crystal_description       irregular
_exptl_crystal_F_000             911
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.684
_refine_diff_density_min         -1.253
_refine_diff_density_rms         0.269
_refine_ls_extinction_coef       0.00246(11)
_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   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         1063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0166
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0181P)^2^+1.4038P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0379
_refine_ls_wR_factor_ref         0.0383
_reflns_number_gt                1028
_reflns_number_total             1063
_reflns_threshold_expression     I>2\s(I)'
_cod_data_source_file            ic401171v_si_002_3.cif
_cod_data_source_block           Ce4Mn2InGe4
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               4335508