Quaternary rare-earth sulfides Nd 7 FeInS 13 and Pr 7 CoInS 13
Iyer, Abishek K.; Yin, Wenlong; Stoyko, Stanislav S.; Rudyk, Brent W.; Mar, Arthur; Journal of Solid State Chemistry 251 (2017) 50–54; doi:10.1016/j.jssc.2017.04.010

data_1560438
_publ_section_title
;
 Quaternary rare-earth sulfides Nd 7 FeInS 13 and Pr 7 CoInS 13
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              50
_journal_page_last               54
_journal_paper_doi               10.1016/j.jssc.2017.04.010
_journal_volume                  251
_journal_year                    2017
_chemical_formula_structural     'Nd7 Fe In S13'
_chemical_formula_sum            'Fe In Nd7 S13'
_chemical_formula_weight         1597.13
_chemical_name_common            'neodymium cobalt indium sulfide (7/1/1/13)'
_chemical_name_systematic        'neodymium cobalt indium sulfide (7/1/1/13)'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.2079(5)
_cell_length_b                   3.9686(2)
_cell_length_c                   44.1642(18)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      33.08
_cell_measurement_theta_min      3.66
_cell_volume                     1964.41(15)
_computing_cell_refinement       'Bruker SAINT 8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX 2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT 8.34A'
_computing_molecular_graphics    'ATOMS 5.1 (Dowty, 1999)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker PLATFORM/SMART APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            27310
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.202
_diffrn_reflns_theta_min         1.844
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    21.367
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.086
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXL-2014/7 (Sheldrick, 2014)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    5.400
_exptl_crystal_description       prism
_exptl_crystal_F_000             2812
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.032
_refine_diff_density_max         5.701
_refine_diff_density_min         -4.814
_refine_diff_density_rms         0.530
_refine_ls_extinction_coef       0.00082(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         4189
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0281P)^2^+18.5016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0674
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3642
_reflns_number_total             4189
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            mmc4.cif
_cod_data_source_block           pnma1
_cod_database_code               1560438
_shelx_estimated_absorpt_t_min   0.092
_shelx_estimated_absorpt_t_max   0.548
_shelx_res_checksum              85219
_shelx_hkl_checksum              52723