#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/82/2008269.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2008269
loop_
_publ_author_name
'Jin, Qiong-Hua'
'Wang, Yu-Xian'
'Xin, Xiu-Lan'
_publ_section_title
Di-μ-iodo-1:2κ⁴I-bis(quinoline)-1κN,2κN-bis(triphenylphosphine)-1κP,2κP-dicopper(I)
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              341
_journal_page_last               343
_journal_paper_doi               10.1107/S010827019801333X
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Cu2 I2 (C9 H7 N)2 (C18 H15 P)2]'
_chemical_formula_moiety         'C27 H22 Cu I N P'
_chemical_formula_sum            'C54 H44 Cu2 I2 N2 P2'
_chemical_formula_weight         1163.74
_chemical_name_systematic
;
 (triphenylphosphine)-1\kP,2\kP-dicopper(I)
 Di(triphenylphosphine) Diquinoline Bis(μ-Iodine) Dicopper
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.896(10)
_cell_angle_beta                 107.812(14)
_cell_angle_gamma                96.383(11)
_cell_formula_units_Z            1
_cell_length_a                   9.304(2)
_cell_length_b                   10.9792(13)
_cell_length_c                   13.685(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.75
_cell_measurement_theta_min      5.62
_cell_volume                     1233.6(4)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       θ-2θ
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5134
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        2.43
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.215
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.487
_refine_ls_extinction_coef       0.0140(6)
_refine_ls_extinction_method     SHELXL93
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     282
_refine_ls_number_reflns         4263
_refine_ls_R_factor_gt           0.029
_refine_ls_shift/su_max          -0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0392P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.065
_reflns_number_observed          3444
_reflns_number_total             4263
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            jz1317.cif
_cod_data_source_block           jz1317
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0392P)^2^] 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^)+(0.0392P)^2^]
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        1233.7(4)
_cod_database_code               2008269
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
I 0.63205(3) 0.84967(2) 0.97179(2) 0.04574(11) Uani d . 1 . I
Cu 0.41755(5) 0.92229(4) 1.05457(3) 0.04233(13) Uani d . 1 . Cu
P 0.48402(10) 0.96179(8) 1.23555(7) 0.0363(2) Uani d . 1 . P
N 0.2087(3) 0.7866(3) 0.9491(2) 0.0415(7) Uani d . 1 . N
C1 0.6513(4) 1.0940(3) 1.3344(3) 0.0407(8) Uani d . 1 . C
C2 0.7004(5) 1.1955(4) 1.3032(4) 0.0600(11) Uani d . 1 . C
H2 0.6518(5) 1.1928(4) 1.2320(4) 0.094(16) Uiso calc R 1 . H
C3 0.8207(5) 1.3000(4) 1.3771(4) 0.0784(14) Uani d . 1 . C
H3 0.8524(5) 1.3676(4) 1.3554(4) 0.092(16) Uiso calc R 1 . H
C4 0.8947(5) 1.3050(4) 1.4832(4) 0.0751(13) Uani d . 1 . C
H4 0.9746(5) 1.3763(4) 1.5333(4) 0.087(14) Uiso calc R 1 . H
C5 0.8490(5) 1.2043(4) 1.5134(3) 0.0658(11) Uani d . 1 . C
H5 0.8996(5) 1.2066(4) 1.5842(3) 0.087(15) Uiso calc R 1 . H
C6 0.7285(4) 1.0987(4) 1.4402(3) 0.0518(9) Uani d . 1 . C
H6 0.6992(4) 1.0306(4) 1.4620(3) 0.055(11) Uiso calc R 1 . H
C7 0.3244(4) 1.0044(3) 1.2809(3) 0.0366(7) Uani d . 1 . C
C8 0.3425(4) 1.1053(4) 1.3770(3) 0.0520(9) Uani d . 1 . C
H8 0.4407(4) 1.1572(4) 1.4224(3) 0.050(10) Uiso calc R 1 . H
C9 0.2165(4) 1.1294(4) 1.4060(3) 0.0618(11) Uani d . 1 . C
H9 0.2303(4) 1.1971(4) 1.4711(3) 0.065(12) Uiso calc R 1 . H
C10 0.0713(4) 1.0547(4) 1.3399(3) 0.0579(10) Uani d . 1 . C
H10 -0.0135(4) 1.0715(4) 1.3600(3) 0.052(10) Uiso calc R 1 . H
C11 0.0507(4) 0.9546(4) 1.2436(3) 0.0518(9) Uani d . 1 . C
H11 -0.0479(4) 0.9033(4) 1.1984(3) 0.059(11) Uiso calc R 1 . H
C12 0.1749(4) 0.9309(3) 1.2146(3) 0.0460(9) Uani d . 1 . C
H12 0.1597(4) 0.8639(3) 1.1488(3) 0.057(11) Uiso calc R 1 . H
C13 0.5204(4) 0.8202(3) 1.2762(3) 0.0390(8) Uani d . 1 . C
C14 0.4363(4) 0.7659(3) 1.3261(3) 0.0463(9) Uani d . 1 . C
H14 0.3616(4) 0.8060(3) 1.3464(3) 0.037(9) Uiso calc R 1 . H
C15 0.4613(5) 0.6534(4) 1.3463(3) 0.0586(11) Uani d . 1 . C
H15 0.4027(5) 0.6175(4) 1.3791(3) 0.058(12) Uiso calc R 1 . H
C16 0.5718(6) 0.5940(4) 1.3183(4) 0.0712(13) Uani d . 1 . C
H16 0.5884(6) 0.5179(4) 1.3321(4) 0.065(12) Uiso calc R 1 . H
C17 0.6579(6) 0.6466(4) 1.2701(4) 0.0691(12) Uani d . 1 . C
H17 0.7329(6) 0.6059(4) 1.2508(4) 0.074(13) Uiso calc R 1 . H
C18 0.6344(5) 0.7602(4) 1.2496(3) 0.0548(10) Uani d . 1 . C
H18 0.6949(5) 0.7964(4) 1.2181(3) 0.062(12) Uiso calc R 1 . H
C19 0.0906(4) 0.8264(4) 0.8957(3) 0.0553(10) Uani d . 1 . C
H19 0.1062(4) 0.9139(4) 0.9018(3) 0.070(12) Uiso calc R 1 . H
C20 -0.0558(5) 0.7456(4) 0.8311(4) 0.0670(12) Uani d . 1 . C
H20 -0.1349(5) 0.7793(4) 0.7957(4) 0.074(13) Uiso calc R 1 . H
C21 -0.0816(5) 0.6185(4) 0.8203(3) 0.0649(12) Uani d . 1 . C
H21 -0.1788(5) 0.5634(4) 0.7772(3) 0.085(14) Uiso calc R 1 . H
C22 0.0387(4) 0.5693(4) 0.8742(3) 0.0494(9) Uani d . 1 . C
C23 0.0197(5) 0.4381(4) 0.8711(3) 0.0617(11) Uani d . 1 . C
H23 -0.0748(5) 0.3787(4) 0.8279(3) 0.070(13) Uiso calc R 1 . H
C24 0.1370(5) 0.3986(4) 0.9300(4) 0.0633(11) Uani d . 1 . C
H24 0.1219(5) 0.3127(4) 0.9283(4) 0.079(13) Uiso calc R 1 . H
C25 0.2805(5) 0.4846(3) 0.9934(3) 0.0546(10) Uani d . 1 . C
H25 0.3605(5) 0.4556(3) 1.0334(3) 0.065(12) Uiso calc R 1 . H
C26 0.3049(4) 0.6110(3) 0.9974(3) 0.0468(9) Uani d . 1 . C
H26 0.4019(4) 0.6673(3) 1.0385(3) 0.037(9) Uiso calc R 1 . H
C27 0.1826(4) 0.6566(3) 0.9390(3) 0.0387(8) Uani d . 1 . C
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'
I I -0.4742 1.8119 '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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cu I Cu 2_677 71.70(2) yes
N Cu P . 117.20(8) yes
N Cu I . 106.25(8) yes
P Cu I . 114.70(3) yes
N Cu I 2_677 103.46(7) yes
P Cu I 2_677 106.07(3) yes
I Cu I 2_677 108.30(2) yes
C7 P C1 . 103.54(15) no
C7 P C13 . 102.98(15) no
C1 P C13 . 103.25(15) no
C7 P Cu . 110.35(11) no
C1 P Cu . 119.78(12) no
C13 P Cu . 115.09(11) no
C19 N C27 . 116.8(3) no
C19 N Cu . 120.2(2) no
C27 N Cu . 122.8(2) no
C2 C1 C6 . 118.5(3) no
C2 C1 P . 118.9(3) no
C6 C1 P . 122.6(3) no
C3 C2 C1 . 120.6(4) no
C2 C3 C4 . 120.4(4) no
C5 C4 C3 . 119.2(4) no
C4 C5 C6 . 121.2(4) no
C5 C6 C1 . 120.0(4) no
C8 C7 C12 . 117.7(3) no
C8 C7 P . 124.2(3) no
C12 C7 P . 118.1(3) no
C9 C8 C7 . 120.5(3) no
C10 C9 C8 . 120.6(4) no
C9 C10 C11 . 119.8(4) no
C12 C11 C10 . 119.7(3) no
C11 C12 C7 . 121.7(3) no
C14 C13 C18 . 118.4(3) no
C14 C13 P . 123.9(3) no
C18 C13 P . 117.6(3) no
C15 C14 C13 . 120.8(4) no
C16 C15 C14 . 120.4(4) no
C15 C16 C17 . 119.9(4) no
C16 C17 C18 . 120.5(4) no
C17 C18 C13 . 119.9(4) no
N C19 C20 . 124.2(3) no
C21 C20 C19 . 119.2(4) no
C20 C21 C22 . 119.8(4) no
C21 C22 C27 . 117.9(3) no
C21 C22 C23 . 123.3(4) no
C27 C22 C23 . 118.6(3) no
C24 C23 C22 . 120.6(4) no
C23 C24 C25 . 120.9(4) no
C26 C25 C24 . 120.6(4) no
C25 C26 C27 . 119.9(3) no
N C27 C22 . 122.1(3) no
N C27 C26 . 118.5(3) no
C22 C27 C26 . 119.4(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
I Cu . 2.6617(6) yes
I Cu 2_677 2.7059(5) yes
Cu N . 2.097(3) yes
Cu P . 2.2466(11) yes
P C7 . 1.830(3) no
P C1 . 1.834(3) no
P C13 . 1.837(3) no
N C19 . 1.321(4) no
N C27 . 1.377(4) no
C1 C2 . 1.387(5) no
C1 C6 . 1.388(5) no
C2 C3 . 1.377(6) no
C3 C4 . 1.384(6) no
C4 C5 . 1.360(6) no
C5 C6 . 1.384(5) no
C7 C8 . 1.384(5) no
C7 C12 . 1.392(5) no
C8 C9 . 1.375(5) no
C9 C10 . 1.367(5) no
C10 C11 . 1.375(5) no
C11 C12 . 1.358(5) no
C13 C14 . 1.383(5) no
C13 C18 . 1.392(5) no
C14 C15 . 1.376(5) no
C15 C16 . 1.365(6) no
C16 C17 . 1.366(6) no
C17 C18 . 1.387(5) no
C19 C20 . 1.391(5) no
C20 C21 . 1.342(5) no
C21 C22 . 1.400(5) no
C22 C27 . 1.401(5) no
C22 C23 . 1.417(5) no
C23 C24 . 1.345(6) no
C24 C25 . 1.391(5) no
C25 C26 . 1.363(5) no
C26 C27 . 1.416(5) no
