#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/65/7106524.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_7106524
loop_
_publ_author_name
'Oleksandr Hietsoi'
'Cristina Dubceac'
'Alexander S. Filatov'
'Marina A. Petrukhina'
_publ_section_title
;
 Insulated copper(I) 'wires': structural variations and photoluminescence
;
_journal_name_full               Chem.Commun.
_journal_page_first              6939
_journal_paper_doi               10.1039/c1cc11000d
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         'C16 H23 Cu O2'
_chemical_formula_sum            'C16 H23 Cu O2'
_chemical_formula_weight         310.88
_chemical_name_common            2,4,6-triisopropylbenzoato-O,O'-copper(i)
_chemical_name_systematic
;
2,4,6-triisopropylbenzoato-O,O'-copper(I)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.285(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.979(3)
_cell_length_b                   5.7850(10)
_cell_length_c                   15.146(3)
_cell_measurement_reflns_used    5507
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.34
_cell_volume                     1526.6(5)
_computing_cell_refinement       'SAINT Ver. 6.22 (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30° ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10313
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.9859
_exptl_absorpt_correction_T_min  0.6994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker-AXS, 2003)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.341
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0609
_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)+(0.0818P)²+6.3989P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1756
_reflns_number_gt                2214
_reflns_number_total             2688
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1cc11000d.txt
_cod_data_source_block           814791
_cod_original_cell_volume        1526.5(5)
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7106524
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49882(3) 0.66246(13) 0.26693(4) 0.0380(3) Uani 1 1 d . . .
O1 O 0.5892(2) 0.7385(7) 0.3500(3) 0.0465(10) Uani 1 1 d . . .
O2 O 0.5945(2) 1.1070(7) 0.3137(3) 0.0426(10) Uani 1 1 d . . .
C1 C 0.6200(3) 0.9309(9) 0.3587(3) 0.0277(11) Uani 1 1 d . . .
C2 C 0.6953(3) 0.9633(8) 0.4281(3) 0.0262(10) Uani 1 1 d . A .
C3 C 0.7628(3) 0.8793(9) 0.4102(4) 0.0321(11) Uani 1 1 d . . .
C4 C 0.8317(3) 0.9285(10) 0.4730(4) 0.0396(13) Uani 1 1 d . B .
H4 H 0.8783 0.8720 0.4622 0.047 Uiso 1 1 calc R . .
C5 C 0.8343(3) 1.0591(9) 0.5516(3) 0.0354(12) Uani 1 1 d . . .
C6 C 0.7664(3) 1.1329(9) 0.5676(3) 0.0350(12) Uani 1 1 d . A .
H6 H 0.7675 1.2177 0.6216 0.042 Uiso 1 1 calc R . .
C7 C 0.6964(3) 1.0881(9) 0.5078(3) 0.0339(12) Uani 1 1 d . . .
C8X C 0.6270(11) 1.208(3) 0.5260(12) 0.036(5) Uani 0.50 1 d PDU A 1
H8X H 0.5903 1.2337 0.4655 0.043 Uiso 0.50 1 calc PR A 1
C9X C 0.6355(10) 1.439(2) 0.5767(12) 0.055(4) Uani 0.50 1 d PD A 1
H9X1 H 0.5874 1.4763 0.5927 0.083 Uiso 0.50 1 calc PR A 1
H9X2 H 0.6477 1.5603 0.5374 0.083 Uiso 0.50 1 calc PR A 1
H9X3 H 0.6770 1.4272 0.6323 0.083 Uiso 0.50 1 calc PR A 1
C10X C 0.5902(11) 1.030(3) 0.5766(14) 0.063(4) Uani 0.50 1 d PD A 1
H10A H 0.5875 0.8804 0.5459 0.094 Uiso 0.50 1 calc PR A 1
H10B H 0.5382 1.0812 0.5769 0.094 Uiso 0.50 1 calc PR A 1
H10C H 0.6211 1.0157 0.6394 0.094 Uiso 0.50 1 calc PR A 1
C8Y C 0.6183(8) 1.133(3) 0.5333(8) 0.028(3) Uani 0.50 1 d PD A 2
H8Y H 0.5758 1.0633 0.4853 0.033 Uiso 0.50 1 calc PR A 2
C9Y C 0.6090(9) 1.393(2) 0.5309(11) 0.048(3) Uani 0.50 1 d PD A 2
H9Y1 H 0.5621 1.4346 0.5493 0.072 Uiso 0.50 1 calc PR A 2
H9Y2 H 0.6054 1.4496 0.4690 0.072 Uiso 0.50 1 calc PR A 2
H9Y3 H 0.6534 1.4643 0.5730 0.072 Uiso 0.50 1 calc PR A 2
C10Y C 0.6146(9) 1.037(3) 0.6260(8) 0.040(3) Uani 0.50 1 d PD A 2
H10D H 0.6531 1.1147 0.6740 0.060 Uiso 0.50 1 calc PR A 2
H10E H 0.6249 0.8707 0.6280 0.060 Uiso 0.50 1 calc PR A 2
H10F H 0.5634 1.0648 0.6356 0.060 Uiso 0.50 1 calc PR A 2
C11X C 0.7619(13) 0.762(3) 0.318(2) 0.028(6) Uani 0.45 1 d PD B 1
H11X H 0.7117 0.8022 0.2751 0.034 Uiso 0.45 1 calc PR B 1
C12X C 0.7610(11) 0.500(2) 0.3329(12) 0.047(4) Uani 0.45 1 d PD B 1
H12A H 0.7580 0.4200 0.2750 0.071 Uiso 0.45 1 calc PR B 1
H12B H 0.7163 0.4584 0.3558 0.071 Uiso 0.45 1 calc PR B 1
H12C H 0.8081 0.4535 0.3773 0.071 Uiso 0.45 1 calc PR B 1
C13X C 0.8241(8) 0.835(3) 0.2721(11) 0.040(4) Uani 0.45 1 d PDU B 1
H13A H 0.8737 0.7740 0.3065 0.060 Uiso 0.45 1 calc PR B 1
H13B H 0.8265 1.0043 0.2706 0.060 Uiso 0.45 1 calc PR B 1
H13C H 0.8124 0.7747 0.2098 0.060 Uiso 0.45 1 calc PR B 1
C11Y C 0.7609(14) 0.724(3) 0.3290(19) 0.035(6) Uani 0.55 1 d PDU B 2
H11Y H 0.7061 0.6829 0.3013 0.042 Uiso 0.55 1 calc PR B 2
C12Y C 0.8057(7) 0.5004(18) 0.3520(8) 0.035(3) Uani 0.55 1 d PD B 2
H12D H 0.8602 0.5357 0.3765 0.052 Uiso 0.55 1 calc PR B 2
H12E H 0.7994 0.4066 0.2967 0.052 Uiso 0.55 1 calc PR B 2
H12F H 0.7865 0.4144 0.3975 0.052 Uiso 0.55 1 calc PR B 2
C13Y C 0.7888(11) 0.870(2) 0.2606(9) 0.063(4) Uani 0.55 1 d PD B 2
H13D H 0.7545 1.0020 0.2424 0.094 Uiso 0.55 1 calc PR B 2
H13E H 0.7893 0.7757 0.2068 0.094 Uiso 0.55 1 calc PR B 2
H13F H 0.8409 0.9250 0.2882 0.094 Uiso 0.55 1 calc PR B 2
C14 C 0.9095(3) 1.1315(10) 0.6169(4) 0.0445(14) Uani 1 1 d . B .
H14 H 0.8952 1.1940 0.6720 0.053 Uiso 1 1 calc R . .
C15 C 0.9450(3) 1.3299(10) 0.5783(4) 0.0456(14) Uani 1 1 d . . .
H15A H 0.9923 1.3777 0.6222 0.068 Uiso 1 1 calc R B .
H15B H 0.9090 1.4598 0.5663 0.068 Uiso 1 1 calc R . .
H15C H 0.9571 1.2819 0.5214 0.068 Uiso 1 1 calc R . .
C16 C 0.9634(4) 0.9427(12) 0.6500(5) 0.065(2) Uani 1 1 d . . .
H16A H 0.9784 0.8705 0.5984 0.098 Uiso 1 1 calc R B .
H16B H 0.9389 0.8273 0.6808 0.098 Uiso 1 1 calc R . .
H16C H 1.0091 1.0040 0.6929 0.098 Uiso 1 1 calc R . .
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'
O O 0.0106 0.0060 '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
O2 Cu1 O1 175.67(18) 2_645 . yes
O2 Cu1 Cu1 76.31(13) 2_645 2_645 yes
O1 Cu1 Cu1 107.76(14) . 2_645 yes
O2 Cu1 Cu1 96.07(13) 2_645 2_655 yes
O1 Cu1 Cu1 80.57(14) . 2_655 yes
Cu1 Cu1 Cu1 159.43(5) 2_645 2_655 yes
C1 O1 Cu1 125.7(4) . . ?
C1 O2 Cu1 130.9(4) . 2_655 ?
O1 C1 O2 125.6(4) . . ?
O1 C1 C2 119.2(4) . . ?
O2 C1 C2 115.1(4) . . ?
C3 C2 C7 121.3(4) . . ?
C3 C2 C1 119.7(4) . . ?
C7 C2 C1 118.9(4) . . ?
C4 C3 C2 117.8(5) . . ?
C4 C3 C11Y 120.9(10) . . ?
C2 C3 C11Y 121.2(10) . . ?
C4 C3 C11X 121.0(10) . . ?
C2 C3 C11X 120.8(9) . . ?
C3 C4 C5 121.9(5) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 C14 119.1(5) . . ?
C4 C5 C14 122.5(5) . . ?
C5 C6 C7 122.2(5) . . ?
C5 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C2 118.5(5) . . ?
C6 C7 C8X 117.0(8) . . ?
C2 C7 C8X 123.8(8) . . ?
C6 C7 C8Y 122.3(6) . . ?
C2 C7 C8Y 118.3(6) . . ?
C7 C8X C10X 105.3(13) . . ?
C7 C8X C9X 120.5(13) . . ?
C10X C8X C9X 109.7(13) . . ?
C7 C8X H8X 106.9 . . ?
C10X C8X H8X 106.9 . . ?
C9X C8X H8X 106.9 . . ?
C9Y C8Y C10Y 110.6(10) . . ?
C9Y C8Y C7 105.1(12) . . ?
C10Y C8Y C7 114.3(11) . . ?
C9Y C8Y H8Y 108.9 . . ?
C10Y C8Y H8Y 108.9 . . ?
C7 C8Y H8Y 108.9 . . ?
C8Y C9Y H9Y1 109.5 . . ?
C8Y C9Y H9Y2 109.5 . . ?
H9Y1 C9Y H9Y2 109.5 . . ?
C8Y C9Y H9Y3 109.5 . . ?
H9Y1 C9Y H9Y3 109.5 . . ?
H9Y2 C9Y H9Y3 109.5 . . ?
C8Y C10Y H10D 109.5 . . ?
C8Y C10Y H10E 109.5 . . ?
H10D C10Y H10E 109.5 . . ?
C8Y C10Y H10F 109.5 . . ?
H10D C10Y H10F 109.5 . . ?
H10E C10Y H10F 109.5 . . ?
C13X C11X C12X 112.4(13) . . ?
C13X C11X C3 116.3(18) . . ?
C12X C11X C3 107.4(16) . . ?
C13X C11X H11X 106.7 . . ?
C12X C11X H11X 106.7 . . ?
C3 C11X H11X 106.7 . . ?
C13Y C11Y C3 106.4(15) . . ?
C13Y C11Y C12Y 112.5(13) . . ?
C3 C11Y C12Y 114.5(18) . . ?
C13Y C11Y H11Y 107.7 . . ?
C3 C11Y H11Y 107.7 . . ?
C12Y C11Y H11Y 107.7 . . ?
C11Y C12Y H12D 109.5 . . ?
C11Y C12Y H12E 109.5 . . ?
H12D C12Y H12E 109.5 . . ?
C11Y C12Y H12F 109.5 . . ?
H12D C12Y H12F 109.5 . . ?
H12E C12Y H12F 109.5 . . ?
C11Y C13Y H13D 109.5 . . ?
C11Y C13Y H13E 109.5 . . ?
H13D C13Y H13E 109.5 . . ?
C11Y C13Y H13F 109.5 . . ?
H13D C13Y H13F 109.5 . . ?
H13E C13Y H13F 109.5 . . ?
C16 C14 C15 113.3(6) . . ?
C16 C14 C5 115.1(5) . . ?
C15 C14 C5 110.7(5) . . ?
C16 C14 H14 105.7 . . ?
C15 C14 H14 105.7 . . ?
C5 C14 H14 105.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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
Cu1 O2 1.844(3) 2_645 yes
Cu1 O1 1.846(3) . yes
O1 C1 1.236(6) . ?
O2 C1 1.248(6) . ?
O2 Cu1 1.844(3) 2_655 yes
C1 C2 1.506(6) . ?
C2 C3 1.394(7) . ?
C2 C7 1.403(7) . ?
C3 C4 1.393(7) . ?
C3 C11Y 1.51(3) . ?
C3 C11X 1.55(3) . ?
C4 C5 1.401(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(8) . ?
C5 C14 1.524(7) . ?
C6 C7 1.382(7) . ?
C6 H6 0.9500 . ?
C7 C8X 1.510(19) . ?
C7 C8Y 1.567(14) . ?
C8X C10X 1.525(16) . ?
C8X C9X 1.529(17) . ?
C8X H8X 1.0000 . ?
C9X H9X1 0.9800 . ?
C9X H9X2 0.9800 . ?
C9X H9X3 0.9800 . ?
C10X H10A 0.9800 . ?
C10X H10B 0.9800 . ?
C10X H10C 0.9800 . ?
C8Y C9Y 1.515(16) . ?
C8Y C10Y 1.527(15) . ?
C8Y H8Y 1.0000 . ?
C9Y H9Y1 0.9800 . ?
C9Y H9Y2 0.9800 . ?
C9Y H9Y3 0.9800 . ?
C10Y H10D 0.9800 . ?
C10Y H10E 0.9800 . ?
C10Y H10F 0.9800 . ?
C11X C13X 1.515(17) . ?
C11X C12X 1.532(17) . ?
C11X H11X 1.0000 . ?
C12X H12A 0.9800 . ?
C12X H12B 0.9800 . ?
C12X H12C 0.9800 . ?
C13X H13A 0.9800 . ?
C13X H13B 0.9800 . ?
C13X H13C 0.9800 . ?
C11Y C13Y 1.514(16) . ?
C11Y C12Y 1.520(17) . ?
C11Y H11Y 1.0000 . ?
C12Y H12D 0.9800 . ?
C12Y H12E 0.9800 . ?
C12Y H12F 0.9800 . ?
C13Y H13D 0.9800 . ?
C13Y H13E 0.9800 . ?
C13Y H13F 0.9800 . ?
C14 C16 1.464(9) . ?
C14 C15 1.500(8) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
