Ternary Erbium Chromium Sulfides: Structural Relationships and Magnetic Properties
Paz Vaqueiro; Iwona Szkoda; Rodolfo D. Sanchez; Anthony V. Powell; Inorganic Chemistry 48 (2009) 1284–1292; doi:10.1021/ic801482a

data_4301421
_publ_contact_author_address
; 
 Department of Chemistry
Heriot Watt University
Edinburgh EH14 4AS
;
_publ_contact_author_email       a.v.powell@hw.ac.uk
_publ_contact_author_fax         '+44 131 4513180'
_publ_contact_author_name        'Anthony Powell'
_publ_contact_author_phone       '+44 131 4518034'
_publ_section_title
;
Ternary Erbium Chromium Sulfides: Structural Relationships and Magnetic
Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1284
_journal_page_last               1292
_journal_paper_doi               10.1021/ic801482a
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration ad
_chemical_formula_moiety         'Cr Er2 S4'
_chemical_formula_sum            'Cr Er2 S4'
_chemical_formula_weight         514.78
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac 2a'
_symmetry_space_group_name_H-M   'P 21 c a'
_atom_sites_solution_hydrogens   none
_atom_sites_solution_primary     direct
_audit_creation_date             08-01-21
_audit_creation_method           CRYSTALS_ver_12.51
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.4629(11)
_cell_length_b                   7.4882(6)
_cell_length_c                   12.4937(11)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1165.97(17)
_computing_cell_refinement
; 
 Bruker X8 Apex 2 software 
;
_computing_data_collection
; 
 Bruker X8 Apex 2 software 
;
_computing_data_reduction
; 
 Bruker X8 Apex 2 software 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
; 
Bruker X8 Apex 2
;
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3248
_diffrn_reflns_theta_full        30.473
_diffrn_reflns_theta_max         30.473
_diffrn_reflns_theta_min         2.720
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    31.636
_exptl_absorpt_correction_T_max  0.531
_exptl_absorpt_correction_T_min  0.247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.865
_exptl_crystal_description       needle
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.58
_refine_diff_density_min         -1.80
_refine_ls_abs_structure_details 'Flack, 1720 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.49(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0153
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1528
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.000305
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.52 -2.91 1.04 -1.06 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0200
_refine_ls_wR_factor_gt          0.0128
_refine_ls_wR_factor_ref         0.0128
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              10
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                1528
_reflns_number_total             3248
_reflns_threshold_expression     I>3.00u(I)
_oxford_diffrn_Wilson_B_factor   0.68
_oxford_diffrn_Wilson_scale      77.39
_oxford_refine_ls_scale          0.09307(10)
_oxford_structure_analysis_title 'Er2CrS4 in P21ca'
_cod_data_source_file            ic801482a_si_002_2.cif
_cod_data_source_block           structure2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21 c a '
_cod_database_code               4301421