#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107331.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_7107331
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_moiety         'Cl16 Cu4 Ga4 P8'
_chemical_formula_sum            'Cl16 Cu4 Ga4 P8'
_chemical_formula_weight         1348.00
_chemical_name_systematic
;
?
;
_space_group_IT_number           68
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2a 2ac'
_symmetry_space_group_name_H-M   'C c c a :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            2
_cell_length_a                   11.0651(3)
_cell_length_b                   11.4212(3)
_cell_length_c                   12.4657(3)
_cell_measurement_reflns_used    11058
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.2855
_cell_measurement_theta_min      3.04
_cell_volume                     1575.37(7)
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0086
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20201
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.776
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4596
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 - Bruker AXS'
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     38
_refine_ls_number_reflns         912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0149
_refine_ls_R_factor_gt           0.0142
_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)+(0.0227P)²+1.4296P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0372
_refine_ls_wR_factor_ref         0.0376
_reflns_number_gt                879
_reflns_number_total             912
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc15291f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-C 2b 2bc'
_cod_original_sg_symbol_H-M      Ccca
_cod_database_code               7107331
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, 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
Cu1 Cu 0.5000 0.98379(2) 0.2500 0.01845(9) Uani 1 2 d S
P1 P 0.57573(4) 0.81063(4) 0.18254(3) 0.01650(11) Uani 1 1 d .
Ga1 Ga 0.2500 1.0000 0.066636(17) 0.01094(8) Uani 1 2 d S
Cl1 Cl 0.35991(3) 1.11102(3) 0.17532(3) 0.01327(9) Uani 1 1 d .
Cl2 Cl 0.36380(3) 0.88814(3) -0.02766(3) 0.01711(10) Uani 1 1 d .
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 0.01913(14) 0.00972(15) 0.02650(16) 0.000 -0.00850(10) 0.000
P1 0.0169(2) 0.0116(2) 0.0210(2) 0.00112(14) 0.00380(14) -0.00180(14)
Ga1 0.01155(12) 0.01282(14) 0.00845(12) 0.000 0.000 0.00029(7)
Cl1 0.01409(17) 0.01167(19) 0.01405(17) -0.00151(12) -0.00306(11) 0.00121(12)
Cl2 0.01866(18) 0.0191(2) 0.01354(17) -0.00388(13) 0.00378(12) 0.00193(13)
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'
Cu Cu 0.3201 1.2651 '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'
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 Cu1 P1 61.95(2) 3_655 .
P1 Cu1 Cl1 116.144(13) 3_655 .
P1 Cu1 Cl1 129.311(13) . .
P1 Cu1 Cl1 129.313(13) 3_655 3_655
P1 Cu1 Cl1 116.145(13) . 3_655
Cl1 Cu1 Cl1 102.43(2) . 3_655
P1 P1 P1 66.12(2) 6_565 8_465
P1 P1 Cu1 105.43(2) 6_565 .
P1 P1 Cu1 105.28(2) 8_465 .
P1 P1 P1 57.03(2) 6_565 3_655
P1 P1 P1 56.85(2) 8_465 3_655
Cu1 P1 P1 59.024(10) . 3_655
Cl2 Ga1 Cl2 113.52(2) . 2_575
Cl2 Ga1 Cl1 108.426(15) . 2_575
Cl2 Ga1 Cl1 110.690(14) 2_575 2_575
Cl2 Ga1 Cl1 110.690(14) . .
Cl2 Ga1 Cl1 108.427(15) 2_575 .
Cl1 Ga1 Cl1 104.73(2) 2_575 .
Ga1 Cl1 Cu1 104.676(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 P1 2.3067(5) 3_655
Cu1 P1 2.3067(5) .
Cu1 Cl1 2.3197(4) .
Cu1 Cl1 2.3198(4) 3_655
P1 P1 2.1742(8) 6_565
P1 P1 2.1787(8) 8_465
P1 P1 2.3744(7) 3_655
Ga1 Cl2 2.1447(4) .
Ga1 Cl2 2.1447(4) 2_575
Ga1 Cl1 2.2186(4) 2_575
Ga1 Cl1 2.2186(4) .
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
_geom_torsion_site_symmetry_4
P1 Cu1 P1 P1 34.503(13) 3_655 6_565
Cl1 Cu1 P1 P1 -67.562(19) . 6_565
Cl1 Cu1 P1 P1 157.061(13) 3_655 6_565
P1 Cu1 P1 P1 -34.396(13) 3_655 8_465
Cl1 Cu1 P1 P1 -136.461(17) . 8_465
Cl1 Cu1 P1 P1 88.162(14) 3_655 8_465
Cl1 Cu1 P1 P1 -102.07(2) . 3_655
Cl1 Cu1 P1 P1 122.558(18) 3_655 3_655
Cl2 Ga1 Cl1 Cu1 -45.437(18) . .
Cl2 Ga1 Cl1 Cu1 -170.575(14) 2_575 .
Cl1 Ga1 Cl1 Cu1 71.220(11) 2_575 .
P1 Cu1 Cl1 Ga1 -48.256(19) 3_655 .
P1 Cu1 Cl1 Ga1 25.78(2) . .
Cl1 Cu1 Cl1 Ga1 165.559(18) 3_655 .
