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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/40/4114030.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_4114030
loop_
_publ_author_name
'Elizabeth D. Blue'
'Amelia Davis'
'David Conner'
'T. Brent Gunnoe'
'Paul D. Boyle'
'P. S. White'
_publ_contact_author_address
;    
Department of Chemistry
North Carolina State University    
Campus Box 8204
Raleigh, NC 27696
;
_publ_contact_author_email       brent_gunnoe@ncsu.edu
_publ_contact_author_fax         919-515-8909
_publ_contact_author_name        'T. Brent Gunnoe'
_publ_contact_author_phone       919-513-3704
_publ_section_title
;
 Synthesis, Solid-State Crystal Structure, and Reactivity of a Monomeric
 Copper(I) Anilido Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9435
_journal_page_last               9441
_journal_paper_doi               10.1021/ja0353659
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C18 H40 Cl Cu P2 '
_chemical_formula_sum            'C18 H40 Cl Cu P2'
_chemical_formula_weight         417.46
_chemical_name_systematic
;
[(dtbpe)Cu(mu-Cl)]2 (5).
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 112.7524(18)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.3260(7)
_cell_length_b                   15.3216(9)
_cell_length_c                   13.7667(9)
_cell_measurement_reflns_used    4199
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.00
_cell_measurement_theta_min      2.00
_cell_volume                     2203.1(2)
_computing_cell_refinement       'Siemens SMART'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      173
_diffrn_measurement_device       'Siemens SMART'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15186
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.25
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5466
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_F_000             899.04
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .07
_exptl_crystal_size_min          .07
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.61
_refine_ls_goodness_of_fit_obs   2.32
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4690
_refine_ls_R_factor_all          .058
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         .000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     '1/(σ²(F)+ .0001F²) '
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .063
_refine_ls_wR_factor_obs         .060
_reflns_number_observed          4701
_reflns_number_total             5254
_reflns_observed_criterion       'Inet > 1.0\s(Inet)'
_cod_data_source_file            ja0353659si20030328_033625_2.cif
_cod_data_source_block           c02125
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C18 H40 Cl Cu P2 '
_cod_database_code               4114030
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,1/2+y,1/2-z
x,1/2-y,1/2+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_adp_type
_atom_site_type_symbol
Cu1 .01979(4) .06609(3) .59503(3) .0160(2) Uani Cu
Cl1 -.03343(9) .08902(5) .41161(6) .0207(5) Uani Cl
P1 -.10828(8) .12630(6) .67111(7) .0156(4) Uani P
P2 .20087(8) .13526(5) .70467(7) .0145(4) Uani P
C1 .0109(3) .1812(2) .7883(3) .0195(18) Uani C
C2 .1364(3) .2111(2) .7780(3) .0170(18) Uani C
C3 -.2195(3) .2159(2) .5949(3) .0213(18) Uani C
C4 -.3043(4) .1819(3) .4861(3) .039(2) Uani C
C5 -.1342(4) .2878(3) .5787(3) .031(2) Uani C
C6 -.3024(4) .2580(3) .6481(3) .032(2) Uani C
C7 -.1947(4) .0521(2) .7327(3) .026(2) Uani C
C8 -.1043(4) -.0242(3) .7817(4) .036(3) Uani C
C9 -.3149(4) .0160(3) .6475(4) .039(3) Uani C
C10 -.2280(4) .0946(3) .8209(4) .037(3) Uani C
C11 .2856(3) .2123(2) .6455(3) .0203(18) Uani C
C12 .1824(4) .2672(2) .5635(3) .0229(19) Uani C
C13 .3820(4) .2754(3) .7232(3) .038(2) Uani C
C14 .3507(4) .1582(3) .5867(4) .039(3) Uani C
C15 .3216(3) .0661(2) .8108(3) .0230(19) Uani C
C16 .4345(4) .1140(3) .8936(4) .039(2) Uani C
C17 .2453(4) .0201(3) .8672(3) .029(2) Uani C
C18 .3712(4) -.0059(3) .7590(4) .035(2) Uani C
H1a .033 .141 .846 .0298 Uiso H
H1b -.029 .232 .803 .0298 Uiso H
H2a .120 .266 .742 .0259 Uiso H
H2b .201 .218 .848 .0259 Uiso H
H4a -.3617(18) .1385(13) .4929(5) .0445 Uiso H
H4b -.2517(6) .1565(17) .4531(9) .0445 Uiso H
H4c -.3527(20) .2293(5) .4438(8) .0445 Uiso H
H5a -.0810(19) .2633(5) .546(2) .0399 Uiso H
H5b -.0813(19) .3123(13) .6456(5) .0399 Uiso H
H5c -.1871(6) .3327(9) .5345(18) .0399 Uiso H
H6a -.2483(6) .2782(16) .7170(9) .0426 Uiso H
H6b -.3617(18) .2157(6) .6540(20) .0426 Uiso H
H6c -.349(2) .3065(11) .6065(12) .0426 Uiso H
H8a -.0303(14) -.0034(6) .8395(15) .0488 Uiso H
H8b -.078(2) -.0500(12) .7296(8) .0488 Uiso H
H8c -.1476(11) -.0671(9) .807(2) .0488 Uiso H
H9a -.2932(7) -.0113(17) .5938(12) .0505 Uiso H
H9b -.3741(12) .0628(5) .6172(16) .0505 Uiso H
H9c -.3535(16) -.0263(14) .6775(7) .0505 Uiso H
H10a -.289(2) .1403(13) .7916(7) .0531 Uiso H
H10b -.1517(8) .1184(18) .8736(12) .0531 Uiso H
H10c -.263(3) .0512(6) .8523(17) .0531 Uiso H
H12a .1212(13) .2294(4) .5134(11) .0325 Uiso H
H12b .2212(6) .3040(12) .5277(14) .0325 Uiso H
H12c .1399(16) .3027(12) .5976(5) .0325 Uiso H
H13a .3446(11) .3011(14) .7682(15) .0444 Uiso H
H13b .404(2) .3205(11) .6846(5) .0444 Uiso H
H13c .4578(11) .2438(6) .7651(15) .0444 Uiso H
H14a .4196(19) .1252(16) .6365(6) .0554 Uiso H
H14b .384(3) .1964(4) .548(2) .0554 Uiso H
H14c .2895(10) .1190(15) .5388(18) .0554 Uiso H
H16a .4881(15) .1381(15) .8608(7) .0433 Uiso H
H16b .4834(16) .0738(6) .9477(12) .0433 Uiso H
H16c .4030(6) .1602(12) .9242(16) .0433 Uiso H
H17a .219(2) .0622(5) .9066(18) .0373 Uiso H
H17b .2984(10) -.0232(13) .9144(17) .0373 Uiso H
H17c .1711(14) -.0073(15) .8162(5) .0373 Uiso H
H18a .3006(7) -.0320(13) .7026(15) .0448 Uiso H
H18b .414(2) -.0497(10) .8104(7) .0448 Uiso H
H18c .430(2) .0188(5) .732(2) .0448 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .003 .002 'International Tables Vol. IV Table 2.2B'
H .000 .000 'International Tables Vol. IV Table 2.2B'
Cl .148 .159 'International Tables Vol. IV Table 2.2B'
Cu .320 1.265 'International Tables Vol. IV Table 2.2B'
P .102 .094 'International Tables Vol. IV Table 2.2B'
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
Cl1 Cu1 Cl1 95.73(3) ? 2_556
Cl1 Cu1 P1 118.71(3) ? ?
Cl1 Cu1 P2 115.23(3) ? ?
Cl1 Cu1 P1 118.78(3) 2_556 ?
Cl1 Cu1 P2 115.65(3) 2_556 ?
P1 Cu1 P2 94.40(3) ? ?
Cu1 Cl1 Cu1 84.27(3) ? 2_556
Cu1 P1 C1 101.76(10) ? ?
Cu1 P1 C3 116.42(11) ? ?
Cu1 P1 C7 119.37(11) ? ?
C1 P1 C3 104.96(16) ? ?
C1 P1 C7 102.15(17) ? ?
C3 P1 C7 109.62(16) ? ?
Cu1 P2 C2 101.98(11) ? ?
Cu1 P2 C11 118.69(12) ? ?
Cu1 P2 C15 116.50(11) ? ?
C2 P2 C11 102.37(15) ? ?
C2 P2 C15 104.38(15) ? ?
C11 P2 C15 110.29(16) ? ?
P1 C1 C2 116.0(2) ? ?
P2 C2 C1 115.5(2) ? ?
P1 C3 C4 109.2(3) ? ?
P1 C3 C5 106.3(2) ? ?
P1 C3 C6 116.1(3) ? ?
C4 C3 C5 107.1(3) ? ?
C4 C3 C6 110.0(3) ? ?
C5 C3 C6 107.6(3) ? ?
P1 C7 C8 106.4(2) ? ?
P1 C7 C9 109.7(3) ? ?
P1 C7 C10 115.0(3) ? ?
C8 C7 C9 108.0(3) ? ?
C8 C7 C10 107.5(3) ? ?
C9 C7 C10 110.0(3) ? ?
P2 C11 C12 107.0(2) ? ?
P2 C11 C13 115.7(2) ? ?
P2 C11 C14 108.5(2) ? ?
C12 C11 C13 107.6(3) ? ?
C12 C11 C14 107.2(3) ? ?
C13 C11 C14 110.5(3) ? ?
P2 C15 C16 116.9(3) ? ?
P2 C15 C17 105.5(2) ? ?
P2 C15 C18 109.2(3) ? ?
C16 C15 C17 108.3(3) ? ?
C16 C15 C18 109.9(3) ? ?
C17 C15 C18 106.5(3) ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 Cl1 2.3844(9) ?
Cu1 Cl1 2.3857(9) 2_556
Cu1 P1 2.2863(8) ?
Cu1 P2 2.2832(9) ?
Cl1 Cu1 2.3856(9) 2_556
P1 C1 1.857(4) ?
P1 C3 1.884(4) ?
P1 C7 1.900(3) ?
P2 C2 1.864(3) ?
P2 C11 1.893(3) ?
P2 C15 1.893(4) ?
C1 C2 1.550(5) ?
C3 C4 1.525(6) ?
C3 C5 1.537(5) ?
C3 C6 1.538(5) ?
C7 C8 1.528(6) ?
C7 C9 1.517(6) ?
C7 C10 1.547(5) ?
C11 C12 1.525(5) ?
C11 C13 1.538(5) ?
C11 C14 1.532(5) ?
C15 C16 1.533(6) ?
C15 C17 1.537(5) ?
C15 C18 1.534(5) ?
