#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:08:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179881 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/77/7017798.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_7017798
loop_
_publ_author_name
'Maini, Lucia'
'Braga, Dario'
'Mazzeo, Paolo P.'
'Ventura, Barbara'
_publ_section_title
;
 Polymorph and isomer conversion of complexes based on CuI and PPh3 easily
 observed via luminescence.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              531
_journal_page_last               539
_journal_paper_doi               10.1039/c1dt11462j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C72 H60 Cu4 I4 P4'
_chemical_formula_weight         1810.84
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-06-28 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   29.7864(3)
_cell_length_b                   29.7864(3)
_cell_length_c                   29.7864(3)
_cell_measurement_reflns_used    5147
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      29.0959
_cell_measurement_theta_min      2.5534
_cell_volume                     26427.4(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13317
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    3.278
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98614
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14080
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0383
_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)+(0.0233P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                3850
_reflns_number_total             4275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11462j.txt
_cod_data_source_block           shelxl2
_cod_database_code               7017798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, -z+1/2'
'-x, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'y+1/4, -x+3/4, -z+1/4'
'-y+1/4, -x+3/4, z+3/4'
'-y+3/4, x+3/4, -z+1/4'
'y+3/4, x+3/4, z+3/4'
'y, z, x'
'-y, -z+1/2, x'
'y, -z, -x+1/2'
'-y, z+1/2, -x+1/2'
'z+1/4, -y+3/4, -x+1/4'
'z+1/4, y+1/4, x+1/4'
'-z+3/4, y+3/4, -x+1/4'
'-z+3/4, -y+1/4, x+1/4'
'z, x, y'
'-z+1/2, x, -y'
'-z, -x+1/2, y'
'z+1/2, -x+1/2, -y'
'x+3/4, z+3/4, y+3/4'
'x+3/4, -z+1/4, -y+3/4'
'-x+3/4, z+3/4, -y+1/4'
'-x+1/4, -z+3/4, y+3/4'
'x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1'
'y+3/4, -x+5/4, -z+3/4'
'-y+3/4, -x+5/4, z+5/4'
'-y+5/4, x+5/4, -z+3/4'
'y+5/4, x+5/4, z+5/4'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1, x+1/2'
'y+1/2, -z+1/2, -x+1'
'-y+1/2, z+1, -x+1'
'z+3/4, -y+5/4, -x+3/4'
'z+3/4, y+3/4, x+3/4'
'-z+5/4, y+5/4, -x+3/4'
'-z+5/4, -y+3/4, x+3/4'
'z+1/2, x+1/2, y+1/2'
'-z+1, x+1/2, -y+1/2'
'-z+1/2, -x+1, y+1/2'
'z+1, -x+1, -y+1/2'
'x+5/4, z+5/4, y+5/4'
'x+5/4, -z+3/4, -y+5/4'
'-x+5/4, z+5/4, -y+3/4'
'-x+3/4, -z+5/4, y+5/4'
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
C2 C 0.49555(18) 0.53371(17) 0.17472(17) 0.0187(12) Uani 1 1 d .
H2 H 0.4649 0.5352 0.1688 0.022 Uiso 1 1 calc R
C7 C 0.44091(18) 0.44235(17) 0.15659(16) 0.0134(11) Uani 1 1 d .
C15 C 0.56032(19) 0.3357(2) 0.1102(2) 0.0276(15) Uani 1 1 d .
H15 H 0.5689 0.3179 0.0861 0.033 Uiso 1 1 calc R
C3 C 0.5160(2) 0.56781(18) 0.19841(18) 0.0224(13) Uani 1 1 d .
H3 H 0.4990 0.5915 0.2095 0.027 Uiso 1 1 calc R
C12 C 0.43863(18) 0.4453(2) 0.20335(18) 0.0221(13) Uani 1 1 d .
H12 H 0.4629 0.4569 0.2193 0.026 Uiso 1 1 calc R
C8 C 0.40360(18) 0.42558(18) 0.1341(2) 0.0206(13) Uani 1 1 d .
H8 H 0.4039 0.4237 0.1030 0.025 Uiso 1 1 calc R
C13 C 0.52419(18) 0.40287(18) 0.13773(18) 0.0176(12) Uani 1 1 d .
C4 C 0.5620(2) 0.56666(19) 0.20573(18) 0.0245(14) Uani 1 1 d .
H4 H 0.5761 0.5897 0.2214 0.029 Uiso 1 1 calc R
C1 C 0.52013(17) 0.49705(17) 0.15954(17) 0.0139(11) Uani 1 1 d .
C9 C 0.3661(2) 0.41162(19) 0.1576(2) 0.0262(14) Uani 1 1 d .
H9 H 0.3415 0.4003 0.1421 0.031 Uiso 1 1 calc R
C14 C 0.53865(18) 0.37626(18) 0.10290(19) 0.0191(12) Uani 1 1 d .
H14 H 0.5337 0.3857 0.0736 0.023 Uiso 1 1 calc R
C5 C 0.5864(2) 0.53097(19) 0.1894(2) 0.0278(14) Uani 1 1 d .
H5 H 0.6173 0.5302 0.1939 0.033 Uiso 1 1 calc R
C19 C 0.64124(17) 0.42989(17) -0.07601(17) 0.0143(11) Uani 1 1 d .
C17 C 0.5557(2) 0.3488(2) 0.1892(2) 0.044(2) Uani 1 1 d .
H17 H 0.5613 0.3400 0.2186 0.053 Uiso 1 1 calc R
C16 C 0.5691(2) 0.32205(19) 0.1539(2) 0.0299(16) Uani 1 1 d .
H16 H 0.5840 0.2951 0.1593 0.036 Uiso 1 1 calc R
C11 C 0.4014(2) 0.4315(2) 0.2259(2) 0.0298(16) Uani 1 1 d .
H11 H 0.4006 0.4337 0.2570 0.036 Uiso 1 1 calc R
C10 C 0.36485(19) 0.41437(19) 0.2036(2) 0.0257(14) Uani 1 1 d .
H10 H 0.3397 0.4048 0.2193 0.031 Uiso 1 1 calc R
C18 C 0.5337(2) 0.3891(2) 0.1807(2) 0.0398(19) Uani 1 1 d .
H18 H 0.5253 0.4072 0.2048 0.048 Uiso 1 1 calc R
C24 C 0.67395(18) 0.39725(18) -0.08414(17) 0.0164(12) Uani 1 1 d .
H24 H 0.6655 0.3689 -0.0940 0.020 Uiso 1 1 calc R
C23 C 0.71910(18) 0.40702(18) -0.07758(18) 0.0174(12) Uani 1 1 d .
H23 H 0.7406 0.3850 -0.0827 0.021 Uiso 1 1 calc R
C22 C 0.73200(18) 0.4488(2) -0.06368(18) 0.0236(13) Uani 1 1 d .
H22 H 0.7622 0.4549 -0.0588 0.028 Uiso 1 1 calc R
C21 C 0.70020(18) 0.48212(19) -0.05677(19) 0.0237(13) Uani 1 1 d .
H21 H 0.7091 0.5107 -0.0479 0.028 Uiso 1 1 calc R
C6 C 0.56585(17) 0.49620(19) 0.16640(18) 0.0200(13) Uani 1 1 d .
H6 H 0.5829 0.4723 0.1556 0.024 Uiso 1 1 calc R
C20 C 0.65462(18) 0.47233(18) -0.06322(18) 0.0185(13) Uani 1 1 d .
H20 H 0.6332 0.4946 -0.0588 0.022 Uiso 1 1 calc R
I1 I 0.579120(11) 0.491348(11) 0.038088(11) 0.01345(8) Uani 1 1 d .
I2 I 0.444893(11) 0.555107(11) 0.055107(11) 0.01489(13) Uani 1 3 d S
Cu2 Cu 0.53714(2) 0.46286(2) -0.03714(2) 0.0163(2) Uani 1 3 d S
Cu1 Cu 0.48834(2) 0.47653(2) 0.05395(2) 0.01669(15) Uani 1 1 d .
P1 P 0.49234(5) 0.45383(5) 0.12588(4) 0.0130(3) Uani 1 1 d .
P2 P 0.58113(4) 0.41887(4) -0.08113(4) 0.0124(5) Uani 1 3 d S
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 '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'
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
C3 C2 C1 120.9(5) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C8 C7 C12 117.6(5) . .
C8 C7 P1 120.0(4) . .
C12 C7 P1 122.1(4) . .
C14 C15 C16 119.4(6) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C2 C3 C4 119.9(5) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C11 C12 C7 120.8(5) . .
C11 C12 H12 119.6 . .
C7 C12 H12 119.6 . .
C9 C8 C7 120.7(5) . .
C9 C8 H8 119.7 . .
C7 C8 H8 119.7 . .
C14 C13 C18 117.8(5) . .
C14 C13 P1 119.8(4) . .
C18 C13 P1 122.4(4) . .
C5 C4 C3 119.0(5) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C6 C1 C2 119.1(5) . .
C6 C1 P1 121.1(4) . .
C2 C1 P1 119.5(4) . .
C10 C9 C8 120.6(6) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C13 C14 C15 122.0(6) . .
C13 C14 H14 119.0 . .
C15 C14 H14 119.0 . .
C4 C5 C6 121.3(5) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C20 C19 C24 118.9(5) . .
C20 C19 P2 118.1(4) . .
C24 C19 P2 123.0(4) . .
C16 C17 C18 119.9(6) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C16 C15 119.3(5) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C12 C11 C10 121.4(6) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C9 C10 C11 118.9(5) . .
C9 C10 H10 120.6 . .
C11 C10 H10 120.6 . .
C13 C18 C17 121.6(6) . .
C13 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C23 C24 C19 120.3(5) . .
C23 C24 H24 119.8 . .
C19 C24 H24 119.8 . .
C22 C23 C24 120.4(5) . .
C22 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C23 C22 C21 120.3(5) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C21 C20 119.5(5) . .
C22 C21 H21 120.3 . .
C20 C21 H21 120.3 . .
C1 C6 C5 119.8(5) . .
C1 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
C19 C20 C21 120.5(5) . .
C19 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
Cu1 I1 Cu2 71.40(3) 12_655 .
Cu1 I1 Cu1 63.13(3) 12_655 .
Cu2 I1 Cu1 68.96(2) . .
Cu1 I2 Cu1 63.83(2) . 43_554
Cu1 I2 Cu1 63.84(2) . 12_655
Cu1 I2 Cu1 63.83(2) 43_554 12_655
P2 Cu2 I1 113.13(2) . 43_554
P2 Cu2 I1 113.13(2) . 12_655
I1 Cu2 I1 105.58(3) 43_554 12_655
P2 Cu2 I1 113.13(2) . .
I1 Cu2 I1 105.58(3) 43_554 .
I1 Cu2 I1 105.58(3) 12_655 .
P1 Cu1 I1 120.28(4) . 43_554
P1 Cu1 I2 106.04(4) . .
I1 Cu1 I2 114.71(3) 43_554 .
P1 Cu1 I1 99.09(4) . .
I1 Cu1 I1 105.79(3) 43_554 .
I2 Cu1 I1 109.50(2) . .
P1 Cu1 Cu1 155.67(5) . 43_554
I1 Cu1 Cu1 61.27(2) 43_554 43_554
I2 Cu1 Cu1 58.084(12) . 43_554
I1 Cu1 Cu1 103.64(2) . 43_554
P1 Cu1 Cu1 130.51(5) . 12_655
I1 Cu1 Cu1 108.09(2) 43_554 12_655
I2 Cu1 Cu1 58.082(12) . 12_655
I1 Cu1 Cu1 55.60(2) . 12_655
Cu1 Cu1 Cu1 60.0 43_554 12_655
C7 P1 C13 100.6(2) . .
C7 P1 C1 103.8(2) . .
C13 P1 C1 104.1(2) . .
C7 P1 Cu1 119.44(17) . .
C13 P1 Cu1 117.50(18) . .
C1 P1 Cu1 109.53(17) . .
C19 P2 C19 104.1(2) . 43_554
C19 P2 C19 104.1(2) . 12_655
C19 P2 C19 104.1(2) 43_554 12_655
C19 P2 Cu2 114.45(17) . .
C19 P2 Cu2 114.45(17) 43_554 .
C19 P2 Cu2 114.45(17) 12_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C2 C3 1.378(7) .
C2 C1 1.390(7) .
C2 H2 0.9300 .
C7 C8 1.390(7) .
C7 C12 1.397(7) .
C7 P1 1.817(5) .
C15 C14 1.386(8) .
C15 C16 1.388(8) .
C15 H15 0.9300 .
C3 C4 1.387(8) .
C3 H3 0.9300 .
C12 C11 1.360(8) .
C12 H12 0.9300 .
C8 C9 1.382(8) .
C8 H8 0.9300 .
C13 C14 1.375(7) .
C13 C18 1.375(8) .
C13 P1 1.824(5) .
C4 C5 1.377(8) .
C4 H4 0.9300 .
C1 C6 1.377(7) .
C1 P1 1.830(5) .
C9 C10 1.371(8) .
C9 H9 0.9300 .
C14 H14 0.9300 .
C5 C6 1.383(7) .
C5 H5 0.9300 .
C19 C20 1.379(7) .
C19 C24 1.398(7) .
C19 P2 1.827(5) .
C17 C16 1.380(8) .
C17 C18 1.388(8) .
C17 H17 0.9300 .
C16 H16 0.9300 .
C11 C10 1.373(8) .
C11 H11 0.9300 .
C10 H10 0.9300 .
C18 H18 0.9300 .
C24 C23 1.390(7) .
C24 H24 0.9300 .
C23 C22 1.366(8) .
C23 H23 0.9300 .
C22 C21 1.387(8) .
C22 H22 0.9300 .
C21 C20 1.402(7) .
C21 H21 0.9300 .
C6 H6 0.9300 .
C20 H20 0.9300 .
I1 Cu1 2.6161(7) 12_655
I1 Cu2 2.7027(6) .
I1 Cu1 2.7803(7) .
I2 Cu1 2.6747(8) .
I2 Cu1 2.6748(8) 43_554
I2 Cu1 2.6748(8) 12_655
Cu2 P2 2.270(3) .
Cu2 I1 2.7025(6) 43_554
Cu2 I1 2.7026(6) 12_655
Cu1 P1 2.2500(14) .
Cu1 I1 2.6160(7) 43_554
Cu1 Cu1 2.8282(11) 43_554
Cu1 Cu1 2.8283(11) 12_655
P2 C19 1.827(5) 43_554
P2 C19 1.827(5) 12_655
