#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:18:32 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180177 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107333.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_7107333
loop_
_publ_author_name
'Laura C. Forfar'
'Timothy J. Clark'
'Michael Green'
'Stephen M. Mansell'
'Christopher A. Russell'
'Rajashekharayya A. Sanguramath'
'John M. Slattery'
_publ_section_title
;
 White phosphorus as a ligand for the coinage metals
;
_journal_name_full               Chem.Commun.
_journal_page_first              1970
_journal_paper_doi               10.1039/c2cc15291f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'Au Cl4 Ga P8'
_chemical_formula_weight         656.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   16.6593(12)
_cell_length_b                   14.3369(10)
_cell_length_c                   6.0051(4)
_cell_measurement_reflns_used    9964
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3265
_cell_measurement_theta_min      2.8265
_cell_volume                     1434.27(17)
_computing_cell_refinement       'APEX-II and SAINT (Bruker, 2001)'
_computing_data_collection       'APEX-II (Bruker, 2004)'
_computing_data_reduction        'SAINT v7.51A (BRUKER)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean '4096x4096pixels / 62x62mm'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa-APEX-II area-detector'
_diffrn_measurement_method       'φ and 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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0147
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            20315
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    13.691
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    3.039
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.446
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     70
_refine_ls_number_reflns         1706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0175
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+2.0095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0499
_reflns_number_gt                1545
_reflns_number_total             1706
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc15291f.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7107333
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-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
Au1 Au 0.874239(9) 0.7500 0.22675(3) 0.01561(7) Uani 1 2 d S
P1 P 0.86307(5) 0.60178(6) 0.42429(13) 0.01737(16) Uani 1 1 d .
P2 P 0.88729(5) 0.60171(6) 0.02873(13) 0.01852(17) Uani 1 1 d .
P3 P 0.94174(5) 0.50268(6) 0.25794(14) 0.02046(19) Uani 1 1 d .
P4 P 0.81144(5) 0.49981(6) 0.19807(14) 0.01972(17) Uani 1 1 d .
Ga1 Ga 0.12538(2) 0.7500 0.48535(8) 0.01324(11) Uani 1 2 d S
Cl1 Cl 0.12743(4) 0.62664(6) 0.27263(12) 0.02166(19) Uani 1 1 d .
Cl2 Cl 0.01640(6) 0.7500 0.68513(18) 0.0207(2) Uani 1 2 d S
Cl3 Cl 0.22964(6) 0.7500 0.70430(18) 0.0221(2) Uani 1 2 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
Au1 0.01751(11) 0.01109(10) 0.01824(10) 0.000 0.00056(6) 0.000
P1 0.0250(4) 0.0137(4) 0.0134(4) -0.0006(3) 0.0014(3) -0.0018(3)
P2 0.0277(4) 0.0143(4) 0.0135(4) 0.0000(3) 0.0025(3) 0.0023(3)
P3 0.0170(4) 0.0176(5) 0.0268(4) 0.0022(3) -0.0004(3) 0.0042(3)
P4 0.0175(4) 0.0167(4) 0.0249(4) -0.0012(3) -0.0037(3) -0.0041(3)
Ga1 0.0127(2) 0.0109(2) 0.0162(2) 0.000 0.00133(16) 0.000
Cl1 0.0294(5) 0.0144(4) 0.0211(4) -0.0048(3) 0.0033(3) -0.0003(3)
Cl2 0.0150(5) 0.0193(5) 0.0278(5) 0.000 0.0065(4) 0.000
Cl3 0.0160(5) 0.0221(6) 0.0280(5) 0.000 -0.0048(4) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 '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
P1 Au1 P1 121.06(4) 7_575 .
P1 Au1 P2 179.27(3) 7_575 .
P1 Au1 P2 59.08(3) . .
P1 Au1 P2 59.08(3) 7_575 7_575
P1 Au1 P2 179.27(3) . 7_575
P2 Au1 P2 120.76(4) . 7_575
P4 P1 P3 60.80(4) . .
P4 P1 P2 56.61(3) . .
P3 P1 P2 56.37(3) . .
P4 P1 Au1 108.18(4) . .
P3 P1 Au1 107.42(4) . .
P2 P1 Au1 60.56(3) . .
P3 P2 P4 60.65(4) . .
P3 P2 P1 56.38(3) . .
P4 P2 P1 56.23(3) . .
P3 P2 Au1 107.26(4) . .
P4 P2 Au1 107.69(4) . .
P1 P2 Au1 60.36(3) . .
P2 P3 P1 67.25(4) . .
P2 P3 P4 59.84(4) . .
P1 P3 P4 59.54(4) . .
P1 P4 P2 67.16(4) . .
P1 P4 P3 59.66(4) . .
P2 P4 P3 59.51(4) . .
Cl2 Ga1 Cl3 109.42(5) . .
Cl2 Ga1 Cl1 109.62(3) . .
Cl3 Ga1 Cl1 109.93(3) . .
Cl2 Ga1 Cl1 109.62(3) . 7_575
Cl3 Ga1 Cl1 109.93(3) . 7_575
Cl1 Ga1 Cl1 108.30(5) . 7_575
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Au1 P1 2.4408(8) 7_575
Au1 P1 2.4408(8) .
Au1 P2 2.4457(8) .
Au1 P2 2.4457(8) 7_575
P1 P4 2.1731(11) .
P1 P3 2.1757(12) .
P1 P2 2.4094(12) .
P2 P3 2.1755(12) .
P2 P4 2.1829(11) .
P3 P4 2.2007(14) .
Ga1 Cl2 2.1761(11) .
Ga1 Cl3 2.1784(11) .
Ga1 Cl1 2.1820(9) .
Ga1 Cl1 2.1820(9) 7_575
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
P1 Au1 P1 P4 149.10(3) 7_575
P2 Au1 P1 P4 -31.74(4) .
P2 Au1 P1 P4 -109.4(19) 7_575
P1 Au1 P1 P3 -146.69(3) 7_575
P2 Au1 P1 P3 32.47(4) .
P2 Au1 P1 P3 -45.2(19) 7_575
P1 Au1 P1 P2 -179.16(3) 7_575
P2 Au1 P1 P2 -77.6(19) 7_575
P4 P1 P2 P3 -74.73(5) .
Au1 P1 P2 P3 142.03(4) .
P3 P1 P2 P4 74.73(5) .
Au1 P1 P2 P4 -143.24(4) .
P4 P1 P2 Au1 143.24(4) .
P3 P1 P2 Au1 -142.03(4) .
P1 Au1 P2 P3 69.5(19) 7_575
P1 Au1 P2 P3 -32.44(4) .
P2 Au1 P2 P3 146.73(3) 7_575
P1 Au1 P2 P4 133.4(19) 7_575
P1 Au1 P2 P4 31.48(4) .
P2 Au1 P2 P4 -149.35(3) 7_575
P1 Au1 P2 P1 102.0(19) 7_575
P2 Au1 P2 P1 179.17(3) 7_575
P4 P2 P3 P1 -66.92(4) .
Au1 P2 P3 P1 34.05(4) .
P1 P2 P3 P4 66.92(4) .
Au1 P2 P3 P4 100.97(4) .
P4 P1 P3 P2 67.33(4) .
Au1 P1 P3 P2 -34.16(4) .
P2 P1 P3 P4 -67.33(4) .
Au1 P1 P3 P4 -101.49(4) .
P3 P1 P4 P2 -66.95(4) .
Au1 P1 P4 P2 33.27(4) .
P2 P1 P4 P3 66.95(4) .
Au1 P1 P4 P3 100.23(4) .
P3 P2 P4 P1 67.16(4) .
Au1 P2 P4 P1 -33.09(4) .
P1 P2 P4 P3 -67.16(4) .
Au1 P2 P4 P3 -100.26(4) .
P2 P3 P4 P1 -79.79(4) .
P1 P3 P4 P2 79.79(4) .
