Understanding of magnetic behavior of the pseudo-binary Co<sub>2-<i>x</i></sub>Ni<sub><i>x</i></sub>Zn<sub>11</sub>: in the light of crystal and electronic structures.
Mondal, Amit; Kuila, Sandip Kumar; Pan, Rahul; Patel, Shubham; Buxi, Krishnendu; Saha, Subhadip; Ghanta, Sivaprasad; Avdeev, Maxim; Jana, Partha Pratim; Dalton transactions (Cambridge, England : 2003) 53 (2024) 14333–14346; doi:10.1039/d4dt01498g

data_7716968
_publ_section_title
;
 Understanding of magnetic behavior of the pseudo-binary
 Co<sub>2-<i>x</i></sub>Ni<sub><i>x</i></sub>Zn<sub>11</sub>: in the light
 of crystal and electronic structures.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14333
_journal_page_last               14346
_journal_paper_doi               10.1039/d4dt01498g
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'Co1.1 Ni0.9 Zn11'
_chemical_formula_weight         836.8
_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
;
2024-05-21 deposited with the CCDC.	2024-08-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9748(11)
_cell_length_b                   8.9748(11)
_cell_length_c                   8.9748(11)
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.59
_cell_measurement_theta_min      3.21
_cell_volume                     722.89(15)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon II'
_diffrn_measurement_method       'Bruker Photon II'
_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  0.0362
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_limit_h_max       9
_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       -9
_diffrn_reflns_number            3051
_diffrn_reflns_theta_full        35.59
_diffrn_reflns_theta_max         35.59
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    40.384
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.4168
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    7.689
_exptl_crystal_description       box
_exptl_crystal_F_000             1540
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.41
_refine_ls_abs_structure_details '  146 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       420(50)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.02
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_number_constraints    3
_refine_ls_number_parameters     18
_refine_ls_number_reflns         342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0151
_refine_ls_R_factor_gt           0.0137
_refine_ls_shift/su_max          0.0407
_refine_ls_shift/su_mean         0.0104
_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          0.0333
_refine_ls_wR_factor_ref         0.0344
_reflns_number_gt                332
_reflns_number_total             342
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            d4dt01498g2.cif
_cod_data_source_block           I_CCDC2
_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/current/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 
;
_cod_original_sg_symbol_Hall     'I -4;2;3'
_cod_database_code               7716968