Frustrated and Allowed Structural Transitions: The Theory-Guided Discovery of the Modulated Structure of IrSi.
Mitchell Warden, Hillary E.; Fredrickson, Daniel C.; Journal of the American Chemical Society  (2019) –; doi:10.1021/jacs.9b10473

data_4132332
_publ_section_title
;
 Frustrated and Allowed Structural Transitions: The Theory-Guided
 Discovery of the Modulated Structure of IrSi.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10473
_journal_year                    2019
_chemical_formula_sum            'Ir Si'
_chemical_formula_weight         220.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2xn'
_space_group_name_H-M_alt        'P 21/n 1 1'
_space_group_ssg_name            P21/n(0\b\g)00
_symmetry_cell_setting           monoclinic
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5573(16)
_cell_length_b                   3.2210(11)
_cell_length_c                   6.278(2)
_cell_measurement_reflns_used    569
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.0150
_cell_measurement_theta_min      4.8840
_cell_modulation_dimension       1
_cell_volume                     112.38(6)
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     72.00  97.00   0.50   60.00    --    0.86-178.00-150.00   50
  2  \w    -64.00  15.00   0.50   60.00    --   -2.42  38.00 -60.00  158
  3  \w     34.00  96.00   0.50   60.00    --   -2.42  38.00 -60.00  124
  4  \w    -52.00   8.00   0.50   60.00    --   35.04 -30.00 -30.00  120
  5  \w     39.00  64.00   0.50   60.00    --   35.04 -30.00 -30.00   50
  6  \w    -26.00  65.00   0.50   60.00    --  -36.60  30.00 -90.00  182
  7  \w   -147.00-109.00   0.50   60.00    --  -36.60 -95.00-150.00   76
  8  \w    -29.00  22.00   0.50   60.00    --  -36.60 -95.00-120.00  102
  9  \w    -60.00 -29.00   0.50   60.00    --  -36.60  30.00 -90.00   62
 10  \w   -129.00 -83.00   0.50   60.00    --  -36.60-125.00 -30.00   92
 11  \w   -147.00 -82.00   0.50   60.00    --  -36.60 -95.00 -90.00  130
 12  \w      3.00  46.00   0.50   60.00    --  -36.60-125.00  60.00   86
 13  \w   -143.00  12.00   0.50   60.00    --  -36.60 -77.00 150.00  310
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0429
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1880
_diffrn_reflns_theta_full        26.9
_diffrn_reflns_theta_max         27.22
_diffrn_reflns_theta_min         4.03
_diffrn_source                   'Enhance (Mo) X-ray source'
_exptl_absorpt_coefficient_mu    118.922
_exptl_absorpt_correction_T_max  3.165
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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            silver
_exptl_crystal_density_diffrn    13.0215
_exptl_crystal_description       block
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.061
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.025
_refine_diff_density_max         3.59
_refine_diff_density_min         -3.81
_refine_ls_extinction_coef       23(3)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.23
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_constraints    0
_refine_ls_number_parameters     37
_refine_ls_number_reflns         718
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.0422
_refine_ls_shift/su_mean         0.0075
_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          0.0663
_refine_ls_wR_factor_ref         0.0838
_reflns_number_gt                341
_reflns_number_total             718
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ja9b10473_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 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'Ir1 Si1'
_cod_database_code               4132332