Crystal structure, coloring problem and magnetism of Gd(5-x)Zr(x)Si4.
Yao, Jinlei; Lyutyy, Pavlo; Mozharivskyj, Yurij; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4275–4283; doi:10.1039/c0dt01821j

data_7015682
_publ_section_title
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 Crystal structure, coloring problem and magnetism of Gd(5-x)Zr(x)Si4.
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_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4275
_journal_page_last               4283
_journal_paper_doi               10.1039/c0dt01821j
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'Gd0.6 Si4 Zr4.4'
_chemical_formula_weight         608.08
_chemical_name_systematic
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 ? 
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_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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            4
_cell_length_a                   7.1857(4)
_cell_length_b                   7.1857(4)
_cell_length_c                   13.1344(8)
_cell_measurement_reflns_used    915
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.18
_cell_measurement_theta_min      3.23
_cell_volume                     678.19(7)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Red32
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'STOE IPDSII'
_diffrn_measurement_method       'omega scan'
_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  0.1168
_diffrn_reflns_av_sigmaI/netI    0.0582
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6654
_diffrn_reflns_theta_full        29.18
_diffrn_reflns_theta_max         29.18
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    12.910
_exptl_absorpt_correction_T_max  0.8685
_exptl_absorpt_correction_T_min  0.2913
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.956
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1082
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.009
_refine_diff_density_max         0.868
_refine_diff_density_min         -2.286
_refine_diff_density_rms         0.328
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.92(6)
_refine_ls_extinction_coef       0.00052(14)
_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   0.829
_refine_ls_matrix_type           full
_refine_ls_number_parameters     45
_refine_ls_number_reflns         915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0264
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0397
_reflns_number_gt                789
_reflns_number_total             915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01821j.cif
_cod_data_source_block           p41212_Gd0.60Zr4.40Si4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P4(1)2(1)2
_cod_original_formula_sum        'Gd0.60 Si4 Zr4.40'
_cod_database_code               7015682