#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/27/7052769.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_7052769
loop_
_publ_author_name
'Ni, Qing-Ling'
'Jiang, Xuan-Feng'
'Gui, Liu-Cheng'
'Wang, Xiu-Jian'
'Yang, Kun-Guo'
'Bi, Xian-Shu'
_publ_section_title
;
 Synthesis, structures and characterization of a series of Cu(i)-diimine
 complexes with labile
 N,N′-bis((diphenylphosphino)methyl)naphthalene-1,5-diamine:
 diverse structures directed by π--π stacking interactions
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2471
_journal_paper_doi               10.1039/c1nj20355j
_journal_volume                  35
_journal_year                    2011
_chemical_formula_sum            'C60 H49 Cl2 Cu2 N6 O8.5 P2'
_chemical_formula_weight         1249.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.868(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.844(1)
_cell_length_b                   15.520(1)
_cell_length_c                   17.594(2)
_cell_measurement_reflns_used    15175
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      6.08
_cell_volume                     2907.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  RAXIS-RAPID
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0377
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22466
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.939
_exptl_absorpt_correction_T_max  0.9287
_exptl_absorpt_correction_T_min  0.8272
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5112
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0693
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1513P)²+1.1688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2046
_refine_ls_wR_factor_ref         0.2513
_reflns_number_gt                3535
_reflns_number_total             5112
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1nj20355j.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2908.00(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C60 H49 Cl2 Cu2 N6 O8.50 P2'
_cod_database_code               7052769
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Cu1 Cu 0.17084(6) 0.06373(4) 0.37235(4) 0.0496(3) Uani 1 1 d .
P1 P 0.22003(12) 0.14081(8) 0.28101(8) 0.0419(4) Uani 1 1 d .
N1 N 0.4612(4) 0.1075(3) 0.3520(3) 0.0507(12) Uani 1 1 d .
H1B H 0.5153 0.1464 0.3701 0.061 Uiso 1 1 calc R
N3 N 0.1022(4) -0.0381(3) 0.4200(3) 0.0488(11) Uani 1 1 d .
N2 N 0.2199(4) 0.1029(3) 0.4857(3) 0.0499(11) Uani 1 1 d .
C1 C 0.3845(5) -0.0366(3) 0.3651(4) 0.0492(13) Uani 1 1 d .
H1A H 0.3472 -0.0372 0.3130 0.059 Uiso 1 1 calc R
C2 C 0.4497(5) 0.0363(3) 0.3968(3) 0.0467(13) Uani 1 1 d .
C3 C 0.5071(4) 0.0365(3) 0.4776(3) 0.0417(12) Uani 1 1 d .
C4 C 0.5726(5) 0.1099(3) 0.5133(3) 0.0467(13) Uani 1 1 d .
H4A H 0.5790 0.1592 0.4843 0.056 Uiso 1 1 calc R
C5 C 0.6251(5) 0.1083(3) 0.5889(3) 0.0461(13) Uani 1 1 d .
H5A H 0.6690 0.1564 0.6111 0.055 Uiso 1 1 calc R
C6 C 0.3863(5) 0.1196(3) 0.2760(3) 0.0498(13) Uani 1 1 d .
H6A H 0.3915 0.0684 0.2451 0.060 Uiso 1 1 calc R
H6B H 0.4194 0.1676 0.2508 0.060 Uiso 1 1 calc R
C7 C 0.1426(7) 0.1334(3) 0.1816(4) 0.067(2) Uani 1 1 d .
C8 C 0.2009(11) 0.1653(4) 0.1217(4) 0.105(3) Uani 1 1 d .
H8A H 0.2777 0.1928 0.1375 0.126 Uiso 1 1 calc R
C9 C 0.1591(14) 0.1608(6) 0.0444(5) 0.118(4) Uani 1 1 d .
H9A H 0.2041 0.1797 0.0075 0.141 Uiso 1 1 calc R
C10 C 0.0484(13) 0.1269(7) 0.0284(8) 0.127(5) Uani 1 1 d .
H10A H 0.0137 0.1262 -0.0241 0.152 Uiso 1 1 calc R
C11 C -0.0318(13) 0.0898(7) 0.0770(9) 0.149(6) Uani 1 1 d .
H11A H -0.1104 0.0659 0.0584 0.179 Uiso 1 1 calc R
C12 C 0.0287(9) 0.0948(5) 0.1625(6) 0.112(4) Uani 1 1 d .
H12A H -0.0112 0.0722 0.2004 0.134 Uiso 1 1 calc R
C13 C 0.2158(5) 0.2557(3) 0.3053(3) 0.0396(11) Uani 1 1 d .
C14 C 0.1060(6) 0.2857(4) 0.3237(4) 0.0585(15) Uani 1 1 d .
H14A H 0.0363 0.2497 0.3185 0.070 Uiso 1 1 calc R
C15 C 0.0985(7) 0.3695(4) 0.3500(4) 0.0678(18) Uani 1 1 d .
H15A H 0.0245 0.3898 0.3630 0.081 Uiso 1 1 calc R
C16 C 0.2034(7) 0.4228(3) 0.3565(4) 0.0585(16) Uani 1 1 d .
H16A H 0.2006 0.4787 0.3754 0.070 Uiso 1 1 calc R
C17 C 0.3086(6) 0.3934(4) 0.3357(4) 0.0613(17) Uani 1 1 d .
H17A H 0.3777 0.4297 0.3389 0.074 Uiso 1 1 calc R
C18 C 0.3152(5) 0.3101(3) 0.3095(4) 0.0550(15) Uani 1 1 d .
H18A H 0.3884 0.2909 0.2946 0.066 Uiso 1 1 calc R
C19 C 0.2779(5) 0.1722(4) 0.5168(4) 0.0558(14) Uani 1 1 d .
H19A H 0.2898 0.2176 0.4845 0.067 Uiso 1 1 calc R
C20 C 0.3231(6) 0.1811(4) 0.5969(4) 0.0656(17) Uani 1 1 d .
H20A H 0.3649 0.2309 0.6165 0.079 Uiso 1 1 calc R
C21 C 0.3048(6) 0.1159(5) 0.6453(4) 0.0678(18) Uani 1 1 d .
H21A H 0.3328 0.1213 0.6984 0.081 Uiso 1 1 calc R
C22 C 0.2436(6) 0.0404(4) 0.6148(4) 0.0591(16) Uani 1 1 d .
C23 C 0.2023(5) 0.0365(4) 0.5335(4) 0.0522(14) Uani 1 1 d .
C24 C 0.2215(6) -0.0327(5) 0.6590(4) 0.0674(18) Uani 1 1 d .
H24A H 0.2477 -0.0312 0.7125 0.081 Uiso 1 1 calc R
C25 C 0.1645(6) -0.1031(5) 0.6266(4) 0.0669(18) Uani 1 1 d .
H25A H 0.1510 -0.1493 0.6577 0.080 Uiso 1 1 calc R
C26 C 0.1239(6) -0.1089(4) 0.5452(4) 0.0567(15) Uani 1 1 d .
C27 C 0.1403(5) -0.0376(3) 0.4982(4) 0.0523(15) Uani 1 1 d .
C28 C 0.0660(6) -0.1824(4) 0.5073(5) 0.0685(19) Uani 1 1 d .
H28A H 0.0547 -0.2313 0.5358 0.082 Uiso 1 1 calc R
C29 C 0.0264(6) -0.1822(4) 0.4293(4) 0.0608(17) Uani 1 1 d .
H29A H -0.0134 -0.2303 0.4044 0.073 Uiso 1 1 calc R
C30 C 0.0462(5) -0.1083(3) 0.3864(4) 0.0558(15) Uani 1 1 d .
H30A H 0.0192 -0.1088 0.3330 0.067 Uiso 1 1 calc R
Cl1 Cl 0.17000(14) 0.18979(9) 0.81462(10) 0.0625(5) Uani 1 1 d .
O1 O 0.1243(5) 0.2381(3) 0.7448(3) 0.0877(15) Uani 1 1 d .
O2 O 0.1182(4) 0.1053(3) 0.8054(4) 0.0866(16) Uani 1 1 d .
O3 O 0.3039(4) 0.1837(3) 0.8297(3) 0.0903(17) Uani 1 1 d .
O4 O 0.1300(4) 0.2336(3) 0.8773(3) 0.0702(12) Uani 1 1 d .
O5 O 0.5000 0.0000 0.0000 0.214(12) Uiso 0.50 2 d SP
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'
O O 0.0106 0.0060 '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'
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'
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
N3 Cu1 N2 82.88(19) . .
N3 Cu1 P1 156.72(15) . .
N2 Cu1 P1 120.32(13) . .
C7 P1 C13 105.1(2) . .
C7 P1 C6 102.9(3) . .
C13 P1 C6 104.5(2) . .
C7 P1 Cu1 123.8(3) . .
C13 P1 Cu1 110.26(17) . .
C6 P1 Cu1 108.53(18) . .
C2 N1 C6 122.7(4) . .
C2 N1 H1B 118.6 . .
C6 N1 H1B 118.6 . .
C30 N3 C27 118.7(5) . .
C30 N3 Cu1 129.6(4) . .
C27 N3 Cu1 110.7(4) . .
C19 N2 C23 118.2(5) . .
C19 N2 Cu1 131.5(4) . .
C23 N2 Cu1 109.4(4) . .
C5 C1 C2 120.3(5) 3_656 .
C5 C1 H1A 119.8 3_656 .
C2 C1 H1A 119.8 . .
N1 C2 C1 121.1(5) . .
N1 C2 C3 119.6(5) . .
C1 C2 C3 119.3(5) . .
C3 C3 C4 119.7(6) 3_656 .
C3 C3 C2 118.6(6) 3_656 .
C4 C3 C2 121.7(5) . .
C5 C4 C3 120.4(5) . .
C5 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C4 C5 C1 121.6(5) . 3_656
C4 C5 H5A 119.2 . .
C1 C5 H5A 119.2 3_656 .
N1 C6 P1 111.2(4) . .
N1 C6 H6A 109.4 . .
P1 C6 H6A 109.4 . .
N1 C6 H6B 109.4 . .
P1 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C12 C7 C8 118.9(8) . .
C12 C7 P1 120.4(7) . .
C8 C7 P1 120.7(6) . .
C9 C8 C7 128.2(11) . .
C9 C8 H8A 115.9 . .
C7 C8 H8A 115.9 . .
C10 C9 C8 111.2(13) . .
C10 C9 H9A 124.4 . .
C8 C9 H9A 124.4 . .
C9 C10 C11 132.0(12) . .
C9 C10 H10A 114.0 . .
C11 C10 H10A 114.0 . .
C10 C11 C12 111.5(10) . .
C10 C11 H11A 124.3 . .
C12 C11 H11A 124.3 . .
C7 C12 C11 118.0(12) . .
C7 C12 H12A 121.0 . .
C11 C12 H12A 121.0 . .
C18 C13 C14 119.4(5) . .
C18 C13 P1 124.1(4) . .
C14 C13 P1 116.4(4) . .
C13 C14 C15 120.3(5) . .
C13 C14 H14A 119.9 . .
C15 C14 H14A 119.9 . .
C14 C15 C16 119.1(6) . .
C14 C15 H15A 120.5 . .
C16 C15 H15A 120.5 . .
C17 C16 C15 119.8(5) . .
C17 C16 H16A 120.1 . .
C15 C16 H16A 120.1 . .
C16 C17 C18 120.7(6) . .
C16 C17 H17A 119.6 . .
C18 C17 H17A 119.6 . .
C13 C18 C17 120.6(6) . .
C13 C18 H18A 119.7 . .
C17 C18 H18A 119.7 . .
N2 C19 C20 123.1(6) . .
N2 C19 H19A 118.4 . .
C20 C19 H19A 118.4 . .
C21 C20 C19 119.3(6) . .
C21 C20 H20A 120.4 . .
C19 C20 H20A 120.4 . .
C20 C21 C22 119.7(6) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C21 C22 C23 117.3(6) . .
C21 C22 C24 125.0(6) . .
C23 C22 C24 117.7(6) . .
N2 C23 C27 116.9(6) . .
N2 C23 C22 122.3(6) . .
C27 C23 C22 120.7(5) . .
C25 C24 C22 122.2(6) . .
C25 C24 H24A 118.9 . .
C22 C24 H24A 118.9 . .
C24 C25 C26 121.0(6) . .
C24 C25 H25A 119.5 . .
C26 C25 H25A 119.5 . .
C28 C26 C27 116.9(6) . .
C28 C26 C25 123.7(6) . .
C27 C26 C25 119.4(6) . .
N3 C27 C26 122.6(6) . .
N3 C27 C23 118.5(5) . .
C26 C27 C23 118.8(6) . .
C29 C28 C26 120.2(6) . .
C29 C28 H28A 119.9 . .
C26 C28 H28A 119.9 . .
C28 C29 C30 119.5(6) . .
C28 C29 H29A 120.3 . .
C30 C29 H29A 120.3 . .
N3 C30 C29 122.0(6) . .
N3 C30 H30A 119.0 . .
C29 C30 H30A 119.0 . .
O2 Cl1 O3 109.0(3) . .
O2 Cl1 O4 110.7(3) . .
O3 Cl1 O4 109.5(3) . .
O2 Cl1 O1 108.5(3) . .
O3 Cl1 O1 111.4(4) . .
O4 Cl1 O1 107.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N3 1.998(4) .
Cu1 N2 2.057(5) .
Cu1 P1 2.1498(15) .
P1 C7 1.796(6) .
P1 C13 1.836(5) .
P1 C6 1.852(6) .
N1 C2 1.378(7) .
N1 C6 1.439(7) .
N1 H1B 0.8600 .
N3 C30 1.331(8) .
N3 C27 1.361(8) .
N2 C19 1.312(7) .
N2 C23 1.367(7) .
C1 C5 1.391(8) 3_656
C1 C2 1.393(8) .
C1 H1A 0.9300 .
C2 C3 1.440(8) .
C3 C3 1.407(10) 3_656
C3 C4 1.424(7) .
C4 C5 1.345(8) .
C4 H4A 0.9300 .
C5 C1 1.391(8) 3_656
C5 H5A 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C7 C12 1.356(11) .
C7 C8 1.417(12) .
C8 C9 1.351(11) .
C8 H8A 0.9300 .
C9 C10 1.292(15) .
C9 H9A 0.9300 .
C10 C11 1.450(19) .
C10 H10A 0.9300 .
C11 C12 1.526(15) .
C11 H11A 0.9300 .
C12 H12A 0.9300 .
C13 C18 1.360(7) .
C13 C14 1.373(8) .
C14 C15 1.388(8) .
C14 H14A 0.9300 .
C15 C16 1.395(9) .
C15 H15A 0.9300 .
C16 C17 1.342(9) .
C16 H16A 0.9300 .
C17 C18 1.380(8) .
C17 H17A 0.9300 .
C18 H18A 0.9300 .
C19 C20 1.408(9) .
C19 H19A 0.9300 .
C20 C21 1.361(10) .
C20 H20A 0.9300 .
C21 C22 1.403(10) .
C21 H21A 0.9300 .
C22 C23 1.417(9) .
C22 C24 1.420(9) .
C23 C27 1.414(8) .
C24 C25 1.330(10) .
C24 H24A 0.9300 .
C25 C26 1.420(10) .
C25 H25A 0.9300 .
C26 C28 1.409(9) .
C26 C27 1.412(8) .
C28 C29 1.357(10) .
C28 H28A 0.9300 .
C29 C30 1.411(8) .
C29 H29A 0.9300 .
C30 H30A 0.9300 .
Cl1 O2 1.423(5) .
Cl1 O3 1.429(5) .
Cl1 O4 1.431(4) .
Cl1 O1 1.444(5) .
