Taking Advantage of Gold’s Electronegativity inR4Mn3‒xAu10+x(R= Gd or Y; 0.2 ≤x≤ 1)
Samal, Saroj L.; Pandey, Abhishek; Johnston, David C.; Corbett, John D.; Miller, Gordon J.; Chemistry of Materials 26 (2014) 3209–; doi:10.1021/cm500871c

data_4001974
_publ_section_title
;
 Taking Advantage of Gold&#x2019;s Electronegativity inR4Mn3--xAu10+x(R=
 Gd or Y; 0.2 &#x2264;x&#x2264; 1)
;
_journal_issue                   10
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3209
_journal_paper_doi               10.1021/cm500871c
_journal_volume                  26
_journal_year                    2014
_chemical_formula_sum            'Au3.54 Gd1.33 Mn0.79'
_chemical_formula_weight         950.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   13.5583(19)
_cell_length_b                   9.9263(11)
_cell_length_c                   10.0519(13)
_cell_measurement_reflns_used    1030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      3.00
_cell_volume                     1352.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0485
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7313
_diffrn_reflns_theta_full        30.04
_diffrn_reflns_theta_max         30.04
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    136.067
_exptl_absorpt_correction_T_max  0.05
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            metallic
_exptl_crystal_density_diffrn    14.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4619.2
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.319
_refine_diff_density_min         -2.944
_refine_diff_density_rms         0.771
_refine_ls_extinction_coef       0.00048(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         1030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                872
_reflns_number_total             1030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm500871c_si_003.cif
_cod_data_source_block           Gd4Mn2.4Au10.6
_cod_depositor_comments
;
The following automatic conversions were performed:
'__refine_ls_extinction_method' tag replaced with
'_refine_ls_extinction_method'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4001972--4001978.cif.
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_cod_original_sg_symbol_H-M      'C mca'
_cod_database_code               4001974