#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/76/4307698.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_4307698
loop_
_publ_author_name
'Stefan Lange'
'Peer Schmidt'
'Tom Nilges'
_publ_contact_author_address
; 
Dr. Tom Nilges
Institut fuer Anorganische und Analytische Chemie
Universitaet Muenster
Corrensstrasse 30

48149 Muenster
Germany
;
_publ_contact_author_email
;
nilges@uni-muenster.de
;
_publ_contact_author_fax
;
+492518336002
;
_publ_contact_author_name        'Tom Nilges'
_publ_contact_author_phone
;
+492518336645
;
_publ_section_title
;
Au3SnP7@Black Phosphorus: An Easy Access to Black Phosphorus
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4028
_journal_page_last               4035
_journal_paper_doi               10.1021/ic062192q
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            P
_chemical_formula_weight         31
_chemical_name_systematic        ' ?'
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   3.3164(5)
_cell_length_b                   10.484(3)
_cell_length_c                   4.3793(5)
_cell_volume                     152.26(5)
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 30.20
_diffrn_measured_fraction_theta_max 30.20
_diffrn_measurement_device_type  'IPDS II'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0628
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            688
_diffrn_reflns_theta_full        30.20
_diffrn_reflns_theta_max         30.20
_diffrn_reflns_theta_min         9.10
_exptl_absorpt_coefficient_mu    2.154
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.598
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'STOE X_red'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.7014
_exptl_crystal_description       plate
_exptl_crystal_F_000             120
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.15
_refine_ls_extinction_coef       0.34(11)
_refine_ls_extinction_method     'B-C type 2 (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    1.16
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    none
_refine_ls_number_constraints    0
_refine_ls_number_parameters     8
_refine_ls_number_reflns         127
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0177
_refine_ls_shift/su_max          0.0014
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.000676I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0454
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                122
_reflns_number_total             127
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ic062192qsi20061117_071415.cif
_cod_data_source_block           (P(black))
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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_Hall     '-C -2zac;-2x'
_cod_original_sg_symbol_H-M      'C m c e'
_cod_original_formula_sum        P1
_cod_database_code               4307698
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2-z
3 -x,y,z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 -x,1/2-y,1/2+z
7 x,-y,-z
8 x,1/2-y,1/2+z
9 1/2+x,1/2+y,z
10 1/2+x,y,1/2-z
11 1/2-x,1/2+y,z
12 1/2-x,y,1/2-z
13 1/2-x,1/2-y,-z
14 1/2-x,-y,1/2+z
15 1/2+x,1/2-y,-z
16 1/2+x,-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0 0.10162(2) 0.08068(5) Uani 0.01203(15) 8 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
P1 P 0.0090(3) 0.0139(3) 0.0132(3) 0 0 0.00131(7)
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
P 0.102 0.094 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.4' 6.4345
1.9067 4.1791 27.157 1.78 0.526 1.4908 68.164497 1.1149
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P1 P1 P1 5_555 . 10_455 102.113(9) yes
P1 P1 P1 5_555 . 10_555 102.113(9) yes
P1 P1 P1 10_455 . 5_555 102.113(9) yes
P1 P1 P1 10_455 . 10_555 96.384(10) yes
P1 P1 P1 10_555 . 5_555 102.113(9) yes
P1 P1 P1 10_555 . 10_455 96.384(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 P1 . 5_555 2.2448(3) yes
P1 P1 . 10_455 2.2246(2) yes
P1 P1 . 10_555 2.2246(2) yes
