#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/29/8102941.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8102941
loop_
_publ_author_name
'Budnyk, S.'
'Prots, Yu.'
'Kuz'ma, Yu. B.'
'Grin, Yu.'
_publ_section_title
;
Crystal structures of trigadolinium tetraphosphidoheptapalladate, 
Gd₃Pd₇P₄, and triterbium tetraphosphidohepta-palladate, Tb₃Pd₇P₄
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              238
_journal_page_last               240
_journal_volume                  221
_journal_year                    2006
_chemical_formula_sum            'Gd3 P4 Pd7'
_chemical_formula_weight         1340.45
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2006-05-15T22:30:03-00:00
_audit_creation_method           manual
_cell_angle_alpha                90.0000(0)
_cell_angle_beta                 125.86(1)
_cell_angle_gamma                90.0000(0)
_cell_formula_units_Z            2
_cell_length_a                   15.348(3)
_cell_length_b                   3.999(1)
_cell_length_c                   9.386(2)
_cell_measurement_temperature    293(2)
_cell_volume                     466.89(19)
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295.1500
_diffrn_measurement_details
;
scan:
 Number of images: 400
            Slice: 0.0000 - 240.0000
      Image width: 0.6000
         Exp time: 100.0000
    Rotation axis: Phi
            Omega: 0.0000
              Chi: 0.0000
              Phi: 0.0000
              XTD: 39.8300
           2theta: -20.0000
scan:
 Number of images: 100
            Slice: -35.0000 - 25.0000
      Image width: 0.6000
         Exp time: 100.0000
    Rotation axis: Omega
            Omega: 0.0000
              Chi: -90.0000
              Phi: 5.0000
              XTD: 39.6872
           2theta: -20.0000
;
_diffrn_measurement_device       'Rigaku AFC-7'
_diffrn_radiation_detector       'Mercury CCD'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2032
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.69
_diffrn_reflns_theta_min         2.68
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_exptl_absorpt_coefficient_mu    34.72
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6464
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gray
_exptl_crystal_density_diffrn    9.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism-like
_exptl_crystal_F_000             1148.0
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_ls_extinction_coef       0.00034(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         741
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.056
_reflns_number_gt                741
_reflns_number_total             779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            409873.cff
_cod_data_source_block           Gd3Pd7P4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        466.8(1)
_cod_original_sg_symbol_H-M      C12/m1
_cod_original_formula_sum        'Gd3 Pd7 P4'
_cod_database_code               8102941
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 4 i 0.18046(3) 0.5000 0.68368(5) 0.00691(12) Uani 1 d S . .
Gd2 Gd 2 a 0.5000 0.5000 0.0000 0.00750(14) Uani 1 d S . .
Pd1 Pd 4 i 0.00957(5) 0.5000 0.73618(8) 0.00855(15) Uani 1 d S . .
Pd2 Pd 4 i 0.80562(5) 0.5000 0.63984(9) 0.01063(16) Uani 1 d S . .
Pd3 Pd 4 i 0.66640(5) 0.5000 0.91243(8) 0.00940(15) Uani 1 d S . .
Pd4 Pd 2 c 0.5000 0.5000 0.5000 0.00818(19) Uani 1 d S . .
P1 P 4 i 0.84016(17) 0.5000 0.9358(3) 0.0086(4) Uani 1 d S . .
P2 P 4 i 0.60537(17) 0.5000 0.3920(3) 0.0071(4) Uani 1 d S . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Gd1 0.00744(19) 0.0073(2) 0.0068(2) 0.000 0.00462(16) 0.000
Gd2 0.0081(2) 0.0084(3) 0.0081(3) 0.000 0.0059(2) 0.000
Pd1 0.0071(3) 0.0094(3) 0.0091(3) 0.000 0.0048(2) 0.000
Pd2 0.0092(3) 0.0130(4) 0.0121(3) 0.000 0.0076(3) 0.000
Pd3 0.0100(3) 0.0090(3) 0.0094(3) 0.000 0.0058(3) 0.000
Pd4 0.0080(4) 0.0097(5) 0.0090(4) 0.000 0.0062(3) 0.000
P1 0.0086(9) 0.0088(11) 0.0090(10) 0.000 0.0054(8) 0.000
P2 0.0077(9) 0.0069(10) 0.0088(9) 0.000 0.0060(8) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 8 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 14 -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd 6 -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
