#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:37:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179799 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/95/7009572.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_7009572
loop_
_publ_author_name
'Zhao, Yingjun'
'Hong, Maochun'
'Su, Weiping'
'Cao, Rong'
'Zhou, Zhongyuan'
'Chan, Albert S. C.'
_publ_section_title
;
 Synthesis and characterization of two copper cyanide complexes with
 hexagonal Cu6 units
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1685
_journal_paper_doi               10.1039/b002096f
_journal_year                    2000
_chemical_formula_sum            'C222 H180 Cu6 N6 P12'
_chemical_formula_weight         3684.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   34.402(2)
_cell_length_b                   34.402(2)
_cell_length_c                   13.7159(11)
_cell_measurement_temperature    293(2)
_cell_volume                     14058.0(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Smart CCD'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31566
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    0.828
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             5724
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.000023(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.002
_refine_ls_goodness_of_fit_obs   1.039
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         7165
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_restrained_S_obs      1.039
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_obs          0.0346
_refine_ls_shift/esd_max         0.163
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0687P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1053
_refine_ls_wR_factor_obs         0.0934
_reflns_number_observed          5359
_reflns_number_total             7165
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002096f.txt
_cod_data_source_block           zhao3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        14057.6(16)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7009572
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Cu Cu 0.158805(4) 0.041696(4) 0.441824(9) 0.03063(3) Uani 1 d . .
P1 P 0.160982(8) 0.040519(8) 0.27211(2) 0.02901(7) Uani 1 d . .
P2 P 0.228190(8) 0.060447(9) 0.50372(2) 0.03261(7) Uani 1 d . .
N N 0.11465(3) -0.02024(3) 0.49131(7) 0.0410(3) Uani 1 d . .
C C 0.08789(3) -0.05594(3) 0.51548(7) 0.0281(3) Uani 1 d . .
C1 C 0.19769(3) 0.02198(3) 0.21704(8) 0.0354(3) Uani 1 d . .
C2 C 0.18335(4) -0.02349(4) 0.20932(10) 0.0461(3) Uani 1 d . .
H2A H 0.1527(3) -0.0456(4) 0.2306(9) 0.045(3) Uiso 1 d . .
C3 C 0.21218(4) -0.03772(4) 0.17502(12) 0.0598(4) Uani 1 d . .
H3A H 0.2032(4) -0.0654(4) 0.1717(10) 0.062(4) Uiso 1 d . .
C4 C 0.25519(4) -0.00709(5) 0.14845(13) 0.0709(5) Uani 1 d . .
H4A H 0.2744(5) -0.0176(5) 0.1180(12) 0.087(5) Uiso 1 d . .
C5 C 0.27014(4) 0.03793(5) 0.1580(2) 0.0782(6) Uani 1 d . .
H5A H 0.2975(5) 0.0576(5) 0.1418(12) 0.083(5) Uiso 1 d . .
C6 C 0.24157(4) 0.05259(4) 0.19212(12) 0.0567(4) Uani 1 d . .
H6A H 0.2507(4) 0.0835(4) 0.2002(10) 0.066(4) Uiso 1 d . .
C7 C 0.10570(3) 0.00117(3) 0.22140(8) 0.0320(3) Uani 1 d . .
C8 C 0.06938(3) -0.01658(4) 0.28489(9) 0.0402(3) Uani 1 d . .
H8A H 0.0740(3) -0.0076(3) 0.3475(8) 0.039(3) Uiso 1 d . .
C9 C 0.02666(4) -0.04674(5) 0.25218(10) 0.0539(4) Uani 1 d . .
H9A H 0.0053(4) -0.0593(4) 0.2958(11) 0.065(4) Uiso 1 d . .
C10 C 0.01912(4) -0.05861(4) 0.15648(11) 0.0568(4) Uani 1 d . .
H10A H -0.0089(5) -0.0813(5) 0.1281(12) 0.082(5) Uiso 1 d . .
C11 C 0.05484(4) -0.04121(4) 0.09180(10) 0.0513(4) Uani 1 d . .
H11A H 0.0506(4) -0.0492(4) 0.0318(10) 0.056(4) Uiso 1 d . .
C12 C 0.09771(4) -0.01202(4) 0.12384(9) 0.0410(3) Uani 1 d . .
H12A H 0.1211(4) -0.0021(4) 0.0777(9) 0.047(3) Uiso 1 d . .
C13 C 0.17927(3) 0.09326(3) 0.20493(8) 0.0344(3) Uani 1 d . .
C14 C 0.18529(4) 0.09684(4) 0.10467(9) 0.0492(4) Uani 1 d . .
H14A H 0.1805(4) 0.0719(4) 0.0692(10) 0.059(4) Uiso 1 d . .
C15 C 0.20064(4) 0.13766(5) 0.05797(10) 0.0589(4) Uani 1 d . .
H15A H 0.2032(4) 0.1375(4) -0.0063(11) 0.062(4) Uiso 1 d . .
C16 C 0.21065(4) 0.17525(4) 0.11050(12) 0.0623(4) Uani 1 d . .
H16A H 0.2231(4) 0.2056(5) 0.0771(11) 0.075(5) Uiso 1 d . .
C17 C 0.20536(5) 0.17229(4) 0.20894(12) 0.0684(5) Uani 1 d . .
H17A H 0.2118(5) 0.1934(5) 0.2408(11) 0.077(5) Uiso 1 d . .
C18 C 0.18917(4) 0.13154(4) 0.25657(10) 0.0505(4) Uani 1 d . .
H18A H 0.1865(4) 0.1312(4) 0.3203(9) 0.048(4) Uiso 1 d . .
C19 C 0.24403(3) 0.01691(4) 0.51298(9) 0.0409(3) Uani 1 d . .
C20 C 0.22536(5) -0.01770(5) 0.44665(12) 0.0680(4) Uani 1 d . .
H20A H 0.2031(4) -0.0211(5) 0.4121(11) 0.074(5) Uiso 1 d . .
C21 C 0.23847(6) -0.04939(5) 0.44266(15) 0.0910(6) Uani 1 d . .
H21A H 0.2229(6) -0.0737(6) 0.3907(16) 0.131(8) Uiso 1 d . .
C22 C 0.26983(5) -0.04773(5) 0.5061(2) 0.0884(6) Uani 1 d . .
H22A H 0.2756(5) -0.0699(5) 0.5084(14) 0.103(6) Uiso 1 d . .
C23 C 0.28784(5) -0.01465(5) 0.5750(2) 0.0846(6) Uani 1 d . .
H23A H 0.3080(5) -0.0157(5) 0.6224(14) 0.106(6) Uiso 1 d . .
C24 C 0.27489(4) 0.01759(5) 0.57820(13) 0.0647(4) Uani 1 d . .
H24A H 0.2847(4) 0.0368(5) 0.6217(12) 0.077(5) Uiso 1 d . .
C25 C 0.23739(3) 0.08244(3) 0.62755(8) 0.0366(3) Uani 1 d . .
C26 C 0.19974(4) 0.06674(4) 0.68744(9) 0.0451(3) Uani 1 d . .
H26A H 0.1724(4) 0.0468(3) 0.6624(9) 0.043(3) Uiso 1 d . .
C27 C 0.20445(4) 0.07726(4) 0.78520(11) 0.0559(4) Uani 1 d . .
H27A H 0.1806(4) 0.0671(4) 0.8205(11) 0.066(4) Uiso 1 d . .
C28 C 0.24602(4) 0.10377(4) 0.82513(10) 0.0566(4) Uani 1 d . .
H28A H 0.2483(4) 0.1103(4) 0.8939(11) 0.061(4) Uiso 1 d . .
C29 C 0.28355(4) 0.12106(4) 0.76650(11) 0.0566(4) Uani 1 d . .
H29A H 0.3147(5) 0.1421(5) 0.7977(12) 0.086(5) Uiso 1 d . .
C30 C 0.27948(4) 0.11069(4) 0.66853(10) 0.0487(4) Uani 1 d . .
H30A H 0.3052(4) 0.1215(4) 0.6297(9) 0.051(4) Uiso 1 d . .
C31 C 0.27502(3) 0.10425(4) 0.43335(8) 0.0393(3) Uani 1 d . .
C32 C 0.27347(5) 0.14266(4) 0.41127(11) 0.0593(4) Uani 1 d . .
H32A H 0.2513(4) 0.1469(4) 0.4388(11) 0.074(5) Uiso 1 d . .
C33 C 0.30478(6) 0.17503(5) 0.35005(13) 0.0785(6) Uani 1 d . .
H33A H 0.3029(5) 0.2006(5) 0.3404(13) 0.089(6) Uiso 1 d . .
C34 C 0.33762(5) 0.16901(6) 0.30891(12) 0.0796(7) Uani 1 d . .
H34A H 0.3573(5) 0.1905(5) 0.2660(13) 0.099(6) Uiso 1 d . .
C35 C 0.34006(5) 0.13187(6) 0.32994(13) 0.0758(6) Uani 1 d . .
H35A H 0.3624(5) 0.1288(5) 0.3044(14) 0.100(6) Uiso 1 d . .
C36 C 0.30875(4) 0.09937(5) 0.39257(12) 0.0602(5) Uani 1 d . .
H36A H 0.3069(4) 0.0713(4) 0.3990(10) 0.061(4) Uiso 1 d . .
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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
C Cu N 112.70(4) 12_556 . ?
C Cu P2 108.32(3) 12_556 . ?
N Cu P2 107.43(3) . . ?
C Cu P1 109.37(3) 12_556 . ?
N Cu P1 109.36(3) . . ?
P2 Cu P1 109.609(11) . . ?
C7 P1 C1 103.12(5) . . ?
C7 P1 C13 104.77(5) . . ?
C1 P1 C13 100.41(5) . . ?
C7 P1 Cu 111.19(3) . . ?
C1 P1 Cu 116.76(4) . . ?
C13 P1 Cu 118.72(4) . . ?
C25 P2 C19 102.32(6) . . ?
C25 P2 C31 104.50(5) . . ?
C19 P2 C31 102.09(6) . . ?
C25 P2 Cu 113.63(4) . . ?
C19 P2 Cu 119.09(3) . . ?
C31 P2 Cu 113.44(4) . . ?
C N Cu 176.31(9) . . ?
N C Cu 179.44(10) . 11_556 ?
C6 C1 C2 118.44(12) . . ?
C6 C1 P1 120.98(9) . . ?
C2 C1 P1 120.22(8) . . ?
C1 C2 C3 120.56(10) . . ?
C4 C3 C2 120.41(13) . . ?
C3 C4 C5 119.63(15) . . ?
C4 C5 C6 120.46(12) . . ?
C1 C6 C5 120.46(12) . . ?
C8 C7 C12 118.08(9) . . ?
C8 C7 P1 117.38(8) . . ?
C12 C7 P1 124.54(8) . . ?
C9 C8 C7 120.75(11) . . ?
C10 C9 C8 120.65(11) . . ?
C9 C10 C11 119.55(11) . . ?
C12 C11 C10 120.39(12) . . ?
C11 C12 C7 120.55(11) . . ?
C18 C13 C14 118.00(11) . . ?
C18 C13 P1 118.88(9) . . ?
C14 C13 P1 123.07(9) . . ?
C15 C14 C13 120.85(12) . . ?
C16 C15 C14 120.25(13) . . ?
C17 C16 C15 119.49(13) . . ?
C16 C17 C18 121.00(13) . . ?
C13 C18 C17 120.39(13) . . ?
C20 C19 C24 117.76(14) . . ?
C20 C19 P2 117.36(11) . . ?
C24 C19 P2 124.80(10) . . ?
C21 C20 C19 121.1(2) . . ?
C22 C21 C20 120.5(2) . . ?
C23 C22 C21 119.7(2) . . ?
C22 C23 C24 119.7(2) . . ?
C19 C24 C23 121.17(15) . . ?
C26 C25 C30 118.14(11) . . ?
C26 C25 P2 116.97(8) . . ?
C30 C25 P2 124.67(9) . . ?
C27 C26 C25 120.48(10) . . ?
C28 C27 C26 120.75(12) . . ?
C27 C28 C29 119.70(13) . . ?
C30 C29 C28 120.32(11) . . ?
C29 C30 C25 120.53(11) . . ?
C36 C31 C32 117.83(12) . . ?
C36 C31 P2 124.24(11) . . ?
C32 C31 P2 117.55(10) . . ?
C33 C32 C31 121.1(2) . . ?
C34 C33 C32 119.9(2) . . ?
C35 C34 C33 120.06(15) . . ?
C34 C35 C36 120.1(2) . . ?
C31 C36 C35 121.0(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu C 1.9881(8) 12_556 ?
Cu N 2.0177(9) . ?
Cu P2 2.3010(3) . ?
Cu P1 2.3301(4) . ?
P1 C7 1.8327(9) . ?
P1 C1 1.8378(12) . ?
P1 C13 1.8425(11) . ?
P2 C25 1.8215(12) . ?
P2 C19 1.8364(14) . ?
P2 C31 1.8357(10) . ?
N C 1.1555(12) . ?
C Cu 1.9881(8) 11_556 ?
C1 C6 1.3839(14) . ?
C1 C2 1.389(2) . ?
C2 C3 1.390(2) . ?
C3 C4 1.369(2) . ?
C4 C5 1.373(2) . ?
C5 C6 1.391(2) . ?
C7 C8 1.3890(15) . ?
C7 C12 1.395(2) . ?
C8 C9 1.3831(14) . ?
C9 C10 1.361(2) . ?
C10 C11 1.386(2) . ?
C11 C12 1.377(2) . ?
C13 C18 1.380(2) . ?
C13 C14 1.387(2) . ?
C14 C15 1.385(2) . ?
C15 C16 1.366(2) . ?
C16 C17 1.359(2) . ?
C17 C18 1.386(2) . ?
C19 C20 1.376(2) . ?
C19 C24 1.380(2) . ?
C20 C21 1.373(3) . ?
C21 C22 1.365(3) . ?
C22 C23 1.366(3) . ?
C23 C24 1.387(3) . ?
C25 C26 1.395(2) . ?
C25 C30 1.3965(15) . ?
C26 C27 1.377(2) . ?
C27 C28 1.369(2) . ?
C28 C29 1.378(2) . ?
C29 C30 1.379(2) . ?
C31 C36 1.372(2) . ?
C31 C32 1.382(2) . ?
C32 C33 1.380(2) . ?
C33 C34 1.368(3) . ?
C34 C35 1.352(3) . ?
C35 C36 1.394(2) . ?
