#------------------------------------------------------------------------------
#$Date: 2016-02-16 21:30:59 +0100 (mar 16 de feb de 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/56/4505652.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_4505652
loop_
_publ_author_name
'Purdy, Andrew P.'
'Case, Sean'
'George, Clifford'
_publ_section_title
;
 Ammonothermal Crystal Growth of Germanium and Its Alloys: 
 Synthesis of a Hollow Metallic Crystal
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              121
_journal_paper_doi               10.1021/cg025590m
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'Cu0.68 Ge0.02 Sn0.3'
_chemical_formula_weight         80.27
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_atom_sites_solution_hydrogens   geom
_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                120.00
_cell_formula_units_Z            2
_cell_length_a                   2.7603(1)
_cell_length_b                   2.7603(1)
_cell_length_c                   4.3275(6)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.66
_cell_measurement_theta_min      4.28
_cell_volume                     28.555(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.1103
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            203
_diffrn_reflns_theta_full        37.32
_diffrn_reflns_theta_max         37.32
_diffrn_reflns_theta_min         8.55
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 25
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    41.470
_exptl_absorpt_correction_T_max  0.19
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'hexagonal rod'
_exptl_crystal_F_000             82
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.332
_refine_diff_density_min         -2.340
_refine_diff_density_rms         0.672
_refine_ls_extinction_coef       0.38(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     7
_refine_ls_number_reflns         42
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.009
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.239
_refine_ls_shift/su_mean         0.069
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                40
_reflns_number_total             42
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg025590msi20021207_112638.cif
_cod_data_source_block           pursc204(1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P6(3)/mmc
_cod_original_formula_sum        'Cu0.68 Ge0.02 Sn0.30'
_cod_database_code               4505652
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -z-1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z-1/2'
'x-y, -y, z-1/2'
'-x, -x+y, 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
Sn1 Sn 0.6667 0.3333 0.2500 0.0127(4) Uani 0.569(18) 12 d SP
Cu1 Cu 0.6667 0.3333 0.2500 0.0127(4) Uani 0.44(4) 12 d SP
Ge1 Ge 0.6667 0.3333 0.2500 0.0127(4) Uani 0.00(5) 12 d SP
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
Sn1 0.0140(4) 0.0140(4) 0.0101(5) 0.000 0.000 0.0070(2)
Cu1 0.0140(4) 0.0140(4) 0.0101(5) 0.000 0.000 0.0070(2)
Ge1 0.0140(4) 0.0140(4) 0.0101(5) 0.000 0.000 0.0070(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 '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
Ge1 Sn1 Ge1 145.503(3) 13_766 13_655
Ge1 Sn1 Cu1 0.0 13_766 13_766
Ge1 Sn1 Cu1 145.503(3) 13_655 13_766
Ge1 Sn1 Cu1 145.503(3) 13_766 13_655
Ge1 Sn1 Cu1 0.0 13_655 13_655
Cu1 Sn1 Cu1 145.503(3) 13_766 13_655
Ge1 Sn1 Sn1 0.0 13_766 13_766
Ge1 Sn1 Sn1 145.503(3) 13_655 13_766
Cu1 Sn1 Sn1 0.0 13_766 13_766
Cu1 Sn1 Sn1 145.503(3) 13_655 13_766
Ge1 Sn1 Sn1 145.503(3) 13_766 13_655
Ge1 Sn1 Sn1 0.0 13_655 13_655
Cu1 Sn1 Sn1 145.503(3) 13_766 13_655
Cu1 Sn1 Sn1 0.0 13_655 13_655
Sn1 Sn1 Sn1 145.503(3) 13_766 13_655
Ge1 Sn1 Ge1 61.806(6) 13_766 13_656
Ge1 Sn1 Ge1 107.255(8) 13_655 13_656
Cu1 Sn1 Ge1 61.806(6) 13_766 13_656
Cu1 Sn1 Ge1 107.255(8) 13_655 13_656
Sn1 Sn1 Ge1 61.806(6) 13_766 13_656
Sn1 Sn1 Ge1 107.255(8) 13_655 13_656
Ge1 Sn1 Ge1 107.255(8) 13_766 13_765
Ge1 Sn1 Ge1 61.806(6) 13_655 13_765
Cu1 Sn1 Ge1 107.255(8) 13_766 13_765
Cu1 Sn1 Ge1 61.806(6) 13_655 13_765
Sn1 Sn1 Ge1 107.255(8) 13_766 13_765
Sn1 Sn1 Ge1 61.806(6) 13_655 13_765
Ge1 Sn1 Ge1 145.503(3) 13_656 13_765
Ge1 Sn1 Cu1 61.806(6) 13_766 13_656
Ge1 Sn1 Cu1 107.255(8) 13_655 13_656
Cu1 Sn1 Cu1 61.806(6) 13_766 13_656
Cu1 Sn1 Cu1 107.255(8) 13_655 13_656
Sn1 Sn1 Cu1 61.806(6) 13_766 13_656
Sn1 Sn1 Cu1 107.255(8) 13_655 13_656
Ge1 Sn1 Cu1 0.0 13_656 13_656
Ge1 Sn1 Cu1 145.503(3) 13_765 13_656
Ge1 Sn1 Sn1 107.255(8) 13_766 13_765
Ge1 Sn1 Sn1 61.806(6) 13_655 13_765
Cu1 Sn1 Sn1 107.255(8) 13_766 13_765
Cu1 Sn1 Sn1 61.806(6) 13_655 13_765
Sn1 Sn1 Sn1 107.255(8) 13_766 13_765
Sn1 Sn1 Sn1 61.806(6) 13_655 13_765
Ge1 Sn1 Sn1 145.503(3) 13_656 13_765
Ge1 Sn1 Sn1 0.0 13_765 13_765
Cu1 Sn1 Sn1 145.503(3) 13_656 13_765
Ge1 Sn1 Sn1 61.806(6) 13_766 13_656
Ge1 Sn1 Sn1 107.255(8) 13_655 13_656
Cu1 Sn1 Sn1 61.806(6) 13_766 13_656
Cu1 Sn1 Sn1 107.255(8) 13_655 13_656
Sn1 Sn1 Sn1 61.806(6) 13_766 13_656
Sn1 Sn1 Sn1 107.255(8) 13_655 13_656
Ge1 Sn1 Sn1 0.0 13_656 13_656
Ge1 Sn1 Sn1 145.503(3) 13_765 13_656
Cu1 Sn1 Sn1 0.0 13_656 13_656
Sn1 Sn1 Sn1 145.503(3) 13_765 13_656
Ge1 Sn1 Cu1 107.255(8) 13_766 13_765
Ge1 Sn1 Cu1 61.806(6) 13_655 13_765
Cu1 Sn1 Cu1 107.255(8) 13_766 13_765
Cu1 Sn1 Cu1 61.806(6) 13_655 13_765
Sn1 Sn1 Cu1 107.255(8) 13_766 13_765
Sn1 Sn1 Cu1 61.806(6) 13_655 13_765
Ge1 Sn1 Cu1 145.503(3) 13_656 13_765
Ge1 Sn1 Cu1 0.0 13_765 13_765
Cu1 Sn1 Cu1 145.503(3) 13_656 13_765
Sn1 Sn1 Cu1 0.0 13_765 13_765
Sn1 Sn1 Cu1 145.503(3) 13_656 13_765
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 Ge1 2.6873(2) 13_766
Sn1 Ge1 2.6873(2) 13_655
Sn1 Cu1 2.6873(2) 13_766
Sn1 Cu1 2.6873(2) 13_655
Sn1 Sn1 2.6873(2) 13_766
Sn1 Sn1 2.6873(2) 13_655
Sn1 Ge1 2.6873(2) 13_656
Sn1 Ge1 2.6873(2) 13_765
Sn1 Cu1 2.6873(2) 13_656
Sn1 Sn1 2.6873(2) 13_765
Sn1 Sn1 2.6873(2) 13_656
Sn1 Cu1 2.6873(2) 13_765
