Mn39Si9Nx: Epitaxial Stabilization as a Pathway to the Formation of Intermetallic Nitrides.
Peterson, Gordon G. C.; Berns, Veronica M.; Fredrickson, Daniel C.; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01716

data_4134861
_publ_section_title
;
 Mn39Si9Nx: Epitaxial Stabilization as a Pathway to the Formation of
 Intermetallic Nitrides.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01716
_journal_year                    2020
_chemical_formula_sum            'Mn38.869 N0.841 Si9.131'
_chemical_formula_weight         2403.6
_chemical_name_common            Mn156Si36Nx
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0826(2)
_cell_length_b                   11.9195(2)
_cell_length_c                   16.5709(3)
_cell_measurement_reflns_used    3602
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.98
_cell_volume                     2386.52(7)
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1500
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'glass 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     0.71073
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.056
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            40425
_diffrn_reflns_theta_full        28.68
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    20.152
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.295
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.6898
_exptl_crystal_description       block
_exptl_crystal_F_000             4422
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.015
_refine_diff_density_max         1.59
_refine_diff_density_min         -1.88
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    0.96
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_number_constraints    6
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.0168
_refine_ls_shift/su_mean         0.0058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                1858
_reflns_number_total             3173
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja0c01716_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/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     '-P -2xabc;-2yb;-2zac'
_cod_database_code               4134861
_oxdiff_exptl_absorpt_empirical_full_min 0.792
_oxdiff_exptl_absorpt_empirical_full_max 1.256
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;