Site-specific substitution in the structure of Ni<sub>2</sub>Zn<sub>11</sub> by the coinage metals (<i>Cn</i> = Ag and Au) to alter the magnetism.
Mondal, Amit; Sethi, Siddha Sankalpa; Dutta, Jayanta; Pan, Rahul; Kuila, Sandip Kumar; Xie, Weiwei; Roy, Ahin; Jana, Partha Pratim; Dalton transactions (Cambridge, England : 2003) 54 (2025) 15395–15399; doi:10.1039/d5dt01703c

data_7719653
_publ_section_title
;
 Site-specific substitution in the structure of
 Ni<sub>2</sub>Zn<sub>11</sub> by the coinage metals (<i>Cn</i> = Ag and
 Au) to alter the magnetism.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15395
_journal_page_last               15399
_journal_paper_doi               10.1039/d5dt01703c
_journal_volume                  54
_journal_year                    2025
_chemical_formula_sum            'Au0.69 Ni2 Zn10.31'
_chemical_formula_weight         927.4
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      217
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_audit_update_record
;
2025-06-02 deposited with the CCDC.	2025-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9889(13)
_cell_length_b                   8.9889(13)
_cell_length_c                   8.9889(13)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    296
_cell_measurement_theta_max      35.52
_cell_measurement_theta_min      3.21
_cell_volume                     726.31(18)
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       'Bruker 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  0.077
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5747
_diffrn_reflns_theta_full        36.28
_diffrn_reflns_theta_max         36.28
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    52.177
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.2548
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'silvery with metallic lusters'
_exptl_crystal_density_diffrn    8.4808
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1679
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.31
_refine_diff_density_min         -0.88
_refine_ls_abs_structure_details '  153 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       430(50)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.43
_refine_ls_goodness_of_fit_ref   1.41
_refine_ls_number_constraints    4
_refine_ls_number_parameters     19
_refine_ls_number_reflns         357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.0411
_refine_ls_shift/su_mean         0.0082
_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          0.0589
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                338
_reflns_number_total             357
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d5dt01703c2.cif
_cod_data_source_block           I_CCDC1
_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/RSC/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 

 Adding full bibliography for 7719652--7719653.cif.
;
_cod_original_sg_symbol_Hall     'I -4;2;3'
_cod_database_code               7719653