#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:56:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180019 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/13/7031351.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_7031351
loop_
_publ_author_name
'Bomparola, Roberta'
'Davies, Robert P.'
'Hornaeur, Stefan'
'White, Andrew J. P.'
_publ_section_title
;
 Lithium heterocuprates: the influence of the amido group on
 organoamidocuprate structures.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14359
_journal_page_last               14367
_journal_paper_doi               10.1039/c4dt00965g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C36 H58 Cu2 Li2 N2'
_chemical_formula_sum            'C36 H58 Cu2 Li2 N2'
_chemical_formula_weight         659.80
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL
_cell_angle_alpha                110.603(3)
_cell_angle_beta                 98.264(3)
_cell_angle_gamma                93.229(3)
_cell_formula_units_Z            1
_cell_length_a                   8.3840(3)
_cell_length_b                   9.5243(4)
_cell_length_c                   11.9220(3)
_cell_measurement_reflns_used    9324
_cell_measurement_temperature    173
_cell_measurement_theta_max      71.2216
_cell_measurement_theta_min      4.0150
_cell_volume                     875.96(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 8.2556
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0116
_diffrn_reflns_av_unetI/netI     0.0092
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11403
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.442
_diffrn_reflns_theta_min         4.023
_exptl_absorpt_coefficient_mu    1.664
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.4 (release 27-04-2006 CrysAlis171 .NET)
(compiled Apr 27 2007,17:53:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       blocks
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.291
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         3350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0259
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0400P)²+0.3776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3174
_reflns_number_total             3350
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt00965g2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7031351--7031353.cif.'
_cod_database_code               7031351
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cu1 Cu 0.05249(2) 0.31135(2) 0.53300(2) 0.02407(9) Uani 1 1 d . .
Li1 Li 0.1340(3) 0.5771(3) 0.7288(2) 0.0316(5) Uani 1 1 d . .
N1 N 0.15007(14) 0.36291(13) 0.70105(10) 0.0225(2) Uani 1 1 d . .
C2 C 0.03988(18) 0.30727(16) 0.76797(13) 0.0265(3) Uani 1 1 d . .
C3 C 0.1195(2) 0.34449(19) 0.90107(14) 0.0348(3) Uani 1 1 d . .
H3A H 0.1291 0.4551 0.9451 0.042 Uiso 1 1 calc R U
H3B H 0.0485 0.2962 0.9400 0.042 Uiso 1 1 calc R U
C4 C 0.2868(2) 0.2914(2) 0.91303(16) 0.0430(4) Uani 1 1 d . .
H4A H 0.3354 0.3217 1.0000 0.052 Uiso 1 1 calc R U
H4B H 0.2779 0.1800 0.8752 0.052 Uiso 1 1 calc R U
C5 C 0.3930(2) 0.3626(2) 0.84973(15) 0.0378(4) Uani 1 1 d . .
H5A H 0.5011 0.3262 0.8550 0.045 Uiso 1 1 calc R U
H5B H 0.4080 0.4735 0.8927 0.045 Uiso 1 1 calc R U
C6 C 0.32072(18) 0.32585(17) 0.71500(13) 0.0276(3) Uani 1 1 d . .
C7 C -0.10972(18) 0.39311(18) 0.76954(14) 0.0318(3) Uani 1 1 d . .
H7A H -0.0756 0.5020 0.8074 0.048 Uiso 1 1 calc R U
H7B H -0.1831 0.3632 0.8162 0.048 Uiso 1 1 calc R U
H7C H -0.1660 0.3690 0.6859 0.048 Uiso 1 1 calc R U
C8 C -0.0216(2) 0.13749(18) 0.70811(16) 0.0391(4) Uani 1 1 d . .
H8A H -0.0716 0.1141 0.6231 0.059 Uiso 1 1 calc R U
H8B H -0.1020 0.1120 0.7521 0.059 Uiso 1 1 calc R U
H8C H 0.0698 0.0784 0.7111 0.059 Uiso 1 1 calc R U
C9 C 0.3423(2) 0.16128(19) 0.63973(17) 0.0408(4) Uani 1 1 d . .
H9A H 0.2958 0.1380 0.5541 0.061 Uiso 1 1 calc R U
H9B H 0.2867 0.0926 0.6703 0.061 Uiso 1 1 calc R U
H9C H 0.4581 0.1488 0.6470 0.061 Uiso 1 1 calc R U
C10 C 0.42025(18) 0.42680(19) 0.66874(15) 0.0333(3) Uani 1 1 d . .
H10A H 0.4101 0.5329 0.7143 0.050 Uiso 1 1 calc R U
H10B H 0.3799 0.4028 0.5820 0.050 Uiso 1 1 calc R U
H10C H 0.5345 0.4093 0.6803 0.050 Uiso 1 1 calc R U
C11 C -0.04995(17) 0.25471(15) 0.36689(13) 0.0232(3) Uani 1 1 d . .
C12 C 0.03854(17) 0.23196(15) 0.27032(13) 0.0247(3) Uani 1 1 d . .
C13 C -0.03859(18) 0.18643(16) 0.14900(13) 0.0269(3) Uani 1 1 d . .
H13A H 0.0255 0.1728 0.0872 0.032 Uiso 1 1 calc R U
C14 C -0.20731(18) 0.16054(16) 0.11652(13) 0.0284(3) Uani 1 1 d . .
C15 C -0.29652(18) 0.18005(16) 0.20984(14) 0.0280(3) Uani 1 1 d . .
H15A H -0.4115 0.1620 0.1902 0.034 Uiso 1 1 calc R U
C16 C -0.22145(17) 0.22551(16) 0.33184(13) 0.0252(3) Uani 1 1 d . .
C17 C 0.22166(18) 0.25623(19) 0.29762(14) 0.0327(3) Uani 1 1 d . .
H17A H 0.2628 0.1759 0.3232 0.049 Uiso 1 1 calc R U
H17B H 0.2578 0.3543 0.3630 0.049 Uiso 1 1 calc R U
H17C H 0.2632 0.2542 0.2244 0.049 Uiso 1 1 calc R U
C18 C -0.2896(2) 0.1120(2) -0.01450(15) 0.0432(4) Uani 1 1 d . .
H18A H -0.3110 0.0016 -0.0498 0.065 Uiso 1 1 calc R U
H18B H -0.2189 0.1470 -0.0604 0.065 Uiso 1 1 calc R U
H18C H -0.3922 0.1559 -0.0185 0.065 Uiso 1 1 calc R U
C19 C -0.32741(19) 0.24637(19) 0.42741(14) 0.0333(3) Uani 1 1 d . .
H19A H -0.4412 0.2159 0.3878 0.050 Uiso 1 1 calc R U
H19B H -0.3138 0.3528 0.4813 0.050 Uiso 1 1 calc R U
H19C H -0.2960 0.1840 0.4752 0.050 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C11 Cu1 N1 177.85(5) . .
C11 Cu1 Li1 135.57(7) . .
N1 Cu1 Li1 45.78(6) . .
N1 Li1 C11 143.59(14) . 2_566
N1 Li1 C16 142.65(14) . 2_566
C11 Li1 C16 35.11(6) 2_566 2_566
N1 Li1 C12 147.23(14) . 2_566
C11 Li1 C12 34.81(6) 2_566 2_566
C16 Li1 C12 60.88(8) 2_566 2_566
N1 Li1 C15 142.58(14) . 2_566
C11 Li1 C15 61.93(8) 2_566 2_566
C16 Li1 C15 33.98(6) 2_566 2_566
C12 Li1 C15 70.18(8) 2_566 2_566
N1 Li1 C13 146.91(14) . 2_566
C11 Li1 C13 61.46(8) 2_566 2_566
C16 Li1 C13 70.26(8) 2_566 2_566
C12 Li1 C13 33.49(6) 2_566 2_566
C15 Li1 C13 58.25(8) 2_566 2_566
N1 Li1 C14 143.66(14) . 2_566
C11 Li1 C14 72.63(8) 2_566 2_566
C16 Li1 C14 60.21(8) 2_566 2_566
C12 Li1 C14 59.77(8) 2_566 2_566
C15 Li1 C14 32.73(6) 2_566 2_566
C13 Li1 C14 32.61(6) 2_566 2_566
N1 Li1 Cu1 44.70(6) . .
C11 Li1 Cu1 98.89(10) 2_566 .
C16 Li1 Cu1 111.05(11) 2_566 .
C12 Li1 Cu1 114.95(11) 2_566 .
C15 Li1 Cu1 140.33(12) 2_566 .
C13 Li1 Cu1 145.48(12) 2_566 .
C14 Li1 Cu1 170.96(12) 2_566 .
C2 N1 C6 116.38(11) . .
C2 N1 Cu1 111.21(9) . .
C6 N1 Cu1 112.38(9) . .
C2 N1 Li1 110.82(12) . .
C6 N1 Li1 113.48(12) . .
Cu1 N1 Li1 89.52(9) . .
N1 C2 C7 106.92(11) . .
N1 C2 C3 111.24(12) . .
C7 C2 C3 107.21(12) . .
N1 C2 C8 114.37(12) . .
C7 C2 C8 106.98(13) . .
C3 C2 C8 109.74(13) . .
C4 C3 C2 112.76(13) . .
C5 C4 C3 108.57(13) . .
C4 C5 C6 112.81(14) . .
N1 C6 C10 107.08(11) . .
N1 C6 C5 111.12(12) . .
C10 C6 C5 107.64(13) . .
N1 C6 C9 114.43(13) . .
C10 C6 C9 106.63(13) . .
C5 C6 C9 109.60(13) . .
C12 C11 C16 115.55(12) . .
C12 C11 Cu1 122.85(10) . .
C16 C11 Cu1 121.53(10) . .
C12 C11 Li1 73.74(10) . 2_566
C16 C11 Li1 72.47(10) . 2_566
Cu1 C11 Li1 125.48(9) . 2_566
C13 C12 C11 121.99(13) . .
C13 C12 C17 118.29(13) . .
C11 C12 C17 119.71(13) . .
C13 C12 Li1 76.30(10) . 2_566
C11 C12 Li1 71.46(10) . 2_566
C17 C12 Li1 125.26(12) . 2_566
C14 C13 C12 121.62(13) . .
C14 C13 Li1 75.42(10) . 2_566
C12 C13 Li1 70.20(10) . 2_566
C15 C14 C13 117.32(13) . .
C15 C14 C18 121.39(14) . .
C13 C14 C18 121.29(14) . .
C15 C14 Li1 70.67(10) . 2_566
C13 C14 Li1 71.97(10) . 2_566
C18 C14 Li1 128.47(12) . 2_566
C14 C15 C16 121.88(13) . .
C14 C15 Li1 76.60(11) . 2_566
C16 C15 Li1 70.06(10) . 2_566
C15 C16 C11 121.62(13) . .
C15 C16 C19 118.42(13) . .
C11 C16 C19 119.95(13) . .
C15 C16 Li1 75.96(11) . 2_566
C11 C16 Li1 72.42(10) . 2_566
C19 C16 Li1 122.90(12) . 2_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C11 1.9124(14) .
Cu1 N1 1.9277(11) .
Cu1 Li1 2.740(3) .
Li1 N1 1.964(3) .
Li1 C11 2.355(3) 2_566
Li1 C16 2.356(3) 2_566
Li1 C12 2.385(3) 2_566
Li1 C15 2.431(3) 2_566
Li1 C13 2.463(3) 2_566
Li1 C14 2.506(3) 2_566
N1 C2 1.4916(18) .
N1 C6 1.4930(18) .
C2 C7 1.534(2) .
C2 C3 1.537(2) .
C2 C8 1.542(2) .
C3 C4 1.522(2) .
C4 C5 1.519(2) .
C5 C6 1.540(2) .
C6 C10 1.530(2) .
C6 C9 1.544(2) .
C11 C12 1.418(2) .
C11 C16 1.421(2) .
C11 Li1 2.355(3) 2_566
C12 C13 1.399(2) .
C12 C17 1.510(2) .
C12 Li1 2.385(3) 2_566
C13 C14 1.396(2) .
C13 Li1 2.462(3) 2_566
C14 C15 1.393(2) .
C14 C18 1.508(2) .
C14 Li1 2.506(3) 2_566
C15 C16 1.401(2) .
C15 Li1 2.431(3) 2_566
C16 C19 1.509(2) .
C16 Li1 2.356(3) 2_566
