#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:23:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180010 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/04/7030418.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_7030418
loop_
_publ_author_name
'Wang, Peng'
'Ahmadpour, Faraz'
'Kolodiazhnyi, Taras'
'Kracher, Alfred'
'Cranswick, Lachlan M. D.'
'Mozharivskyj, Yurij'
_publ_section_title
;
 Composition, structure, bonding and thermoelectric properties of
 "CuT2P3" and "CuT4P3", members of the T(1-x)(CuP3)x
 series with T being Si and Ge.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1105
_journal_page_last               1112
_journal_paper_doi               10.1039/b914555a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'Cu0.56 P2 Si1.44'
_chemical_formula_weight         137.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           119
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4 -2'
_symmetry_space_group_name_H-M   'I -4 m 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            1
_cell_length_a                   3.6953(10)
_cell_length_b                   3.6953(10)
_cell_length_c                   5.2250(14)
_cell_measurement_reflns_used    1044
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.11
_cell_measurement_theta_min      6.76
_cell_volume                     71.35(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1044
_diffrn_reflns_theta_full        34.11
_diffrn_reflns_theta_max         34.11
_diffrn_reflns_theta_min         6.76
_exptl_absorpt_coefficient_mu    5.841
_exptl_absorpt_correction_T_max  0.8859
_exptl_absorpt_correction_T_min  0.8025
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   X-Red
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    3.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             66
_exptl_crystal_size_max          0.022
_exptl_crystal_size_mid          0.019
_exptl_crystal_size_min          0.012
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_reflns         98
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0118
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0081P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0186
_refine_ls_wR_factor_ref         0.0192
_reflns_number_gt                84
_reflns_number_total             98
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914555a.txt
_cod_data_source_block           i4bm2
_cod_original_sg_symbol_H-M      I-4m2
_cod_database_code               7030418
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
loop_
_atom_site_label
_atom_site_type_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.0000 0.0000 0.0000 0.0046(3) Uani 0.276(13) 8 d SP
Si1 Si 0.0000 0.0000 0.0000 0.0046(3) Uani 0.724(13) 8 d SP
P2 P 0.0000 0.5000 0.7500 0.0091(5) Uani 1 8 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
Cu1 0.0046(4) 0.0046(4) 0.0046(5) 0.000 0.000 0.000
Si1 0.0046(4) 0.0046(4) 0.0046(5) 0.000 0.000 0.000
P2 0.0090(6) 0.0090(6) 0.0093(8) 0.000 0.000 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
P2 Cu1 P2 109.466(10) 9_544 1_544
P2 Cu1 P2 109.466(10) 9_544 1_554
P2 Cu1 P2 109.48(2) 1_544 1_554
P2 Cu1 P2 109.48(2) 9_544 9_444
P2 Cu1 P2 109.466(10) 1_544 9_444
P2 Cu1 P2 109.466(10) 1_554 9_444
P2 Si1 P2 109.466(10) 9_544 1_544
P2 Si1 P2 109.466(10) 9_544 1_554
P2 Si1 P2 109.48(2) 1_544 1_554
P2 Si1 P2 109.48(2) 9_544 9_444
P2 Si1 P2 109.466(10) 1_544 9_444
P2 Si1 P2 109.466(10) 1_554 9_444
Si1 P2 Si1 109.466(10) 9_455 1_566
Si1 P2 Cu1 109.466(10) 9_455 1_566
Si1 P2 Cu1 0.0 1_566 1_566
Si1 P2 Cu1 0.0 9_455 9_455
Si1 P2 Cu1 109.466(10) 1_566 9_455
Cu1 P2 Cu1 109.466(10) 1_566 9_455
Si1 P2 Si1 109.48(2) 9_455 9
Si1 P2 Si1 109.466(10) 1_566 9
Cu1 P2 Si1 109.466(10) 1_566 9
Cu1 P2 Si1 109.48(2) 9_455 9
Si1 P2 Si1 109.466(10) 9_455 1_556
Si1 P2 Si1 109.48(2) 1_566 1_556
Cu1 P2 Si1 109.48(2) 1_566 1_556
Cu1 P2 Si1 109.466(10) 9_455 1_556
Si1 P2 Si1 109.466(10) 9 1_556
Si1 P2 Cu1 109.48(2) 9_455 9
Si1 P2 Cu1 109.466(10) 1_566 9
Cu1 P2 Cu1 109.466(10) 1_566 9
Cu1 P2 Cu1 109.48(2) 9_455 9
Si1 P2 Cu1 0.0 9 9
Si1 P2 Cu1 109.466(10) 1_556 9
Si1 P2 Cu1 109.466(10) 9_455 1_556
Si1 P2 Cu1 109.48(2) 1_566 1_556
Cu1 P2 Cu1 109.48(2) 1_566 1_556
Cu1 P2 Cu1 109.466(10) 9_455 1_556
Si1 P2 Cu1 109.466(10) 9 1_556
Si1 P2 Cu1 0.0 1_556 1_556
Cu1 P2 Cu1 109.466(10) 9 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P2 2.2628(5) 9_544
Cu1 P2 2.2628(5) 1_544
Cu1 P2 2.2628(5) 1_554
Cu1 P2 2.2628(5) 9_444
Si1 P2 2.2628(5) 9_544
Si1 P2 2.2628(5) 1_544
Si1 P2 2.2628(5) 1_554
Si1 P2 2.2628(5) 9_444
P2 Si1 2.2628(5) 9_455
P2 Si1 2.2628(5) 1_566
P2 Cu1 2.2628(5) 1_566
P2 Cu1 2.2628(5) 9_455
P2 Si1 2.2628(5) 9
P2 Si1 2.2628(5) 1_556
P2 Cu1 2.2628(5) 9
P2 Cu1 2.2628(5) 1_556
