Epitaxial Stabilization between Intermetallic and Carbide Domains in the Structures of Mn16SiC4 and Mn17Si2C4.
Fredrickson, Rie T.; Guo, Yiming; Fredrickson, Daniel C.; Journal of the American Chemical Society 138 (2016) 248–256; doi:10.1021/jacs.5b10355

data_4129760
_publ_section_title
;
 Epitaxial Stabilization between Intermetallic and Carbide Domains in the
 Structures of Mn16SiC4 and Mn17Si2C4.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              248
_journal_page_last               256
_journal_paper_doi               10.1021/jacs.5b10355
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C4 Mn16 Si1'
_chemical_formula_structural     'C4 Mn16 Si1'
_chemical_formula_sum            'C4 Mn16 Si'
_chemical_formula_weight         955.1
_chemical_name_common            'Manganese silicon carbide'
_space_group_IT_number           12
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 119.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.280(3)
_cell_length_b                   7.7913(19)
_cell_length_c                   6.3715(16)
_cell_measurement_reflns_used    796
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.1990
_cell_measurement_theta_min      6.9170
_cell_volume                     445.8(2)
_diffrn_ambient_temperature      293
_diffrn_detector                 'Xcalibur, Eos'
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.89
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2132
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           45
_diffrn_source_power             2.5
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    21.837
_exptl_absorpt_correction_T_max  0.718
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'metallic black'
_exptl_crystal_density_diffrn    7.113
_exptl_crystal_description       plate
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.08
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.11
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_number_constraints    0
_refine_ls_number_parameters     55
_refine_ls_number_reflns         567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0265
_refine_ls_shift/su_max          0.0191
_refine_ls_shift/su_mean         0.0021
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0001I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0536
_reflns_number_gt                437
_reflns_number_total             567
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja5b10355_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C4 Mn16 Si1'
_cod_database_code               4129760