As predicted and more: modulated channel occupation in YZn<sub>5+x</sub>.
Fredrickson, Rie T.; Fredrickson, Daniel C.; Acta crystallographica Section B, Structural science, crystal engineering and materials 79 (2023) –; doi:10.1107/S2052520623005292

data_2312152
_publ_section_title
;
 As predicted and more: modulated channel occupation in YZn<sub>5+x</sub>.
;
_journal_coeditor_code           DK5117SUP1
_journal_issue                   4
_journal_name_full
'Acta crystallographica Section B, Structural science, crystal engineering and materials'
_journal_paper_doi               10.1107/S2052520623005292
_journal_volume                  79
_journal_year                    2023
_chemical_formula_analytical     'Y1 Zn5.26(3)'
_chemical_formula_structural     'Y1 Zn5.217'
_chemical_formula_sum            'Y Zn5.217'
_chemical_formula_weight         431
_space_group_IT_number           163
_space_group_name_Hall           '-P 3 2c'
_space_group_name_H-M_alt        'P -3 1 c'
_space_group_ssg_name            P-31c(1/31/3\g)00s
_symmetry_cell_setting           trigonal
_audit_creation_method           'Jana2006 Version : 23/05/2022'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   8.88110(10)
_cell_length_b                   8.88110(10)
_cell_length_c                   9.20570(10)
_cell_measurement_reflns_used    5676
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.4200
_cell_measurement_theta_min      3.4420
_cell_modulation_dimension       1
_cell_volume                     628.812(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
Brandenburg, K. & Putz, H. (2005). DIAMOND Version 3.
Crystal Impact GbR, Postfach 1251, D-53002 Bonn, Germany.
;
_computing_structure_solution
;
Petricek, V., Dusek, M. & Palatinus L. (2014). Z. Kristallogr. 229(5), 345-352.

Palatinus L. & Chapuis G. (2007). J. Appl. Cryst. 40, 786-790.
;
_diffrn_ambient_temperature      293
_diffrn_detector                 Eos
_diffrn_detector_area_resol_mean 16.1500
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction CCD'
_diffrn_measurement_method       'Oxford Diffraction CCD'
_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  0.0555
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_index_m_1_max 1
_diffrn_reflns_limit_index_m_1_min -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            24896
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.27
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_current           40
_diffrn_source_power             x-ray
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    42.899
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.024
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
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            'metallic grey'
_exptl_crystal_density_diffrn    6.8286
_exptl_crystal_description       prism
_exptl_crystal_F_000             1173
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.092
_refine_diff_density_max         4.73
_refine_diff_density_min         -4.90
_refine_ls_extinction_coef       330(30)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.94
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_number_constraints    1
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0272
_refine_ls_shift/su_max          0.0141
_refine_ls_shift/su_mean         0.0020
_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          0.0788
_refine_ls_wR_factor_ref         0.0876
_reflns_number_gt                777
_reflns_number_total             1450
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5117sup1.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/IUCr/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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_formula_sum        'Y1 Zn5.217'
_cod_database_code               2312152
_cod_database_fobs_code 2312152