#------------------------------------------------------------------------------
#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/14/2001441.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_2001441
loop_
_publ_author_name
'Yamanaka, M.'
'Ohba, S.'
'Tokii, T.'
'Jury, C. F.'
'Steward, O. W.'
'Kato, M.'
_publ_section_title
;
 Dimeric copper(II) triphenylacetate adducts with 4-picoline
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1469
_journal_page_last               1473
_journal_paper_doi               10.1107/S010827019300126X
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C106 H90 Cu2 N2 O8'
_chemical_formula_weight         1647.0
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                104.07(2)
_cell_angle_beta                 74.05(2)
_cell_angle_gamma                95.350(10)
_cell_formula_units_Z            2
_cell_length_a                   15.595(3)
_cell_length_b                   24.390(5)
_cell_length_c                   11.868(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    120
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     4208.4(19)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15561
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.56
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.05
_refine_diff_density_min         -0.68
_refine_ls_goodness_of_fit_obs   2.20
_refine_ls_number_parameters     1063
_refine_ls_number_reflns         8774
_refine_ls_R_factor_obs          0.078
_refine_ls_shift/esd_max         0.35
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(F)+(0.015F)²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          8774
_reflns_number_total             14719
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1031.cif
_cod_data_source_block           as1031_structure_1_of_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^(F)+(0.015F)^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
[\s^2^(F)+(0.015F)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4208(2)
_cod_database_code               2001441
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .21867(6) .73039(4) .97034(9)
Cu(2) .23617(6) .73237(4) .73070(9)
O(1) .3436(3) .7189(2) .9400(4)
O(2) .0952(3) .7423(2) .9916(4)
O(3) .2464(3) .8149(2) .9756(5)
O(4) .2101(3) .6446(2) .8640(4)
O(5) .3653(3) .7261(2) .7498(4)
O(6) .0999(3) .7305(2) .7978(4)
O(7) .2394(3) .8123(2) .7893(4)
O(8) .2326(3) .6521(2) .6746(4)
N(1) .1859(4) .7009(3) 1.1292(5)
N(2) .2748(4) .7464(3) .5563(5)
C(1) .3916(4) .7192(3) .8356(7)
C(2) .4938(4) .7102(3) .8169(7)
C(3) .0595(5) .7365(3) .9052(7)
C(4) -.0451(4) .7414(3) .9477(7)
C(5) .2488(4) .8381(3) .8925(7)
C(6) .2690(5) .9030(3) .9059(7)
C(7) .2202(4) .6236(3) .7554(7)
C(8) .2147(5) .5581(3) .7092(7)
C(9) .5383(5) .7690(3) .8564(7)
C(10) .6299(5) .7770(3) .8054(8)
C(11) .6728(5) .8293(4) .8454(8)
C(12) .6248(5) .8719(3) .9337(8)
C(13) .5324(5) .8635(3) .9858(8)
C(14) .4893(5) .8123(3) .9458(7)
C(15) .5012(4) .6714(3) .8985(7)
C(16) .4507(5) .6194(3) .8925(7)
C(17) .4535(5) .5830(4) .9659(8)
C(18) .5090(5) .5975(4) 1.0452(8)
C(19) .5594(6) .6488(4) 1.0521(8)
C(20) .5556(5) .6859(3) .9797(7)
C(21) .5389(4) .6846(3) .6836(7)
C(22) .5833(4) .6340(3) .6460(7)
C(23) .6308(5) .6151(3) .5219(7)
C(24) .6335(5) .6467(3) .4389(7)
C(25) .5869(5) .6984(4) .4770(8)
C(26) .5401(5) .7170(3) .5979(7)
C(27) -.0765(4) .7123(3) 1.0560(7)
C(28) -.0508(5) .6577(3) 1.0393(7)
C(29) -.0783(5) .6295(4) 1.1333(8)
C(30) -.1319(5) .6566(4) 1.2486(8)
C(31) -.1563(6) .7120(4) 1.2639(8)
C(32) -.1302(5) .7410(4) 1.1679(7)
C(33) -.0918(4) .7122(3) .8484(7)
C(34) -.1735(5) .6822(3) .8809(8)
C(35) -.2205(5) .6581(4) .7933(8)
C(36) -.1874(5) .6643(4) .6739(8)
C(37) -.1069(5) .6951(4) .6416(8)
C(38) -.0595(5) .7196(3) .7298(7)
C(39) -.0626(5) .8063(3) .9856(7)
C(40) -.0220(5) .8412(3) 1.0692(7)
C(41) -.0386(5) .8991(3) 1.1057(8)
C(42) -.0957(5) .9233(4) 1.0602(8)
C(43) -.1362(5) .8873(4) .9744(8)
C(44) -.1207(5) .8292(3) .9388(8)
C(45) .2185(5) .9239(3) .8286(7)
C(46) .2612(6) .9560(3) .7459(7)
C(47) .2136(6) .9729(4) .6739(8)
C(48) .1236(6) .9571(4) .6854(8)
C(49) .0803(6) .9243(4) .7688(8)
C(50) .1265(5) .9072(3) .8396(7)
C(51) .2419(5) .9337(3) 1.0392(7)
C(52) .1779(5) .9759(3) 1.0842(8)
C(53) .1577(5) 1.0042(4) 1.2062(8)
C(54) .2011(6) .9904(4) 1.2850(8)
C(55) .2655(5) .9472(3) 1.2396(8)
C(56) .2854(5) .9201(3) 1.1187(7)
C(57) .3706(5) .9113(3) .8532(7)
C(58) .4201(5) .8714(3) .7578(7)
C(59) .5114(5) .8833(3) .7060(8)
C(60) .5508(5) .9341(4) .7461(8)
C(61) .5015(5) .9750(4) .8439(8)
C(62) .4116(5) .9632(3) .8966(8)
C(63) .1169(5) .5413(3) .7093(7)
C(64) .0572(5) .5796(3) .7030(7)
C(65) -.0300(5) .5612(3) .6956(7)
C(66) -.0574(5) .5046(4) .6934(7)
C(67) .0028(5) .4658(4) .7002(7)
C(68) .0895(5) .4840(3) .7074(7)
C(69) .2757(5) .5428(3) .5791(7)
C(70) .3653(5) .5626(3) .5578(7)
C(71) .4224(5) .5492(3) .4420(8)
C(72) .3926(5) .5185(3) .3445(8)
C(73) .3018(5) .4988(3) .3657(8)
C(74) .2440(5) .5112(3) .4833(7)
C(75) .2399(5) .5289(3) .7961(7)
C(76) .3123(5) .4918(3) .7563(8)
C(77) .3281(5) .4614(3) .8378(8)
C(78) .2738(6) .4679(4) .9543(8)
C(79) .2000(6) .5048(3) .9935(8)
C(80) .1854(5) .5349(3) .9128(7)
C(81) .2338(5) .6591(3) 1.1371(7)
C(82) .2142(5) .6374(3) 1.2412(7)
C(83) .1459(5) .6609(3) 1.3422(7)
C(84) .0966(5) .7041(4) 1.3306(7)
C(85) .1176(5) .7221(4) 1.2230(7)
C(86) .1247(6) .6409(4) 1.4593(7)
C(87) .3349(5) .7139(3) .4681(7)
C(88) .3671(6) .7253(4) .3540(8)
C(89) .3345(6) .7711(4) .3289(7)
C(90) .2709(6) .8052(3) .4200(7)
C(91) .2425(5) .7918(3) .5339(7)
C(92) .3694(6) .7860(4) .2051(8)
C(101) .4772(7) .1098(5) .6225(11)
C(102) .4614(7) .1657(4) .6351(10)
C(103) .4183(7) .0761(5) .6980(10)
C(104) .3411(8) .1010(5) .7818(11)
C(105) .3250(7) .1614(5) .7969(10)
C(106) .3835(8) .1926(6) .7286(11)
C(107) .5580(7) .0811(5) .5375(10)
C(108) .1591(9) .1432(5) .5056(12)
C(109) .1222(9) .1717(5) .4429(11)
C(110) .0259(9) .1643(5) .4604(11)
C(111) -.0286(10) .1315(6) .5402(14)
C(112) .0092(9) .1037(6) .6004(11)
C(113) .1098(8) .1100(5) .5847(10)
C(114) .2539(7) .1506(6) .4905(13)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cu(2) Cu(1) O(1) 92.10(10) yes
Cu(2) Cu(1) O(2) 84.7(2) yes
Cu(2) Cu(1) O(3) 79.20(10) yes
Cu(2) Cu(1) O(4) 70.00(10) yes
Cu(2) Cu(1) N(1) 159.8(2) yes
Cu(1) Cu(2) O(5) 72.50(10) yes
Cu(1) Cu(2) O(6) 78.40(10) yes
Cu(1) Cu(2) O(7) 83.90(10) yes
Cu(1) Cu(2) O(8) 95.20(10) yes
Cu(1) Cu(2) N(2) 166.6(2) yes
O(1) Cu(1) O(2) 176.8(2) yes
O(3) Cu(1) O(4) 148.7(2) yes
O(3) Cu(1) N(1) 120.3(2) yes
O(4) Cu(1) N(1) 90.9(2) yes
O(5) Cu(2) O(6) 150.5(2) yes
O(7) Cu(2) O(8) 179.1(2) yes
O(5) Cu(2) N(2) 97.4(2) yes
O(6) Cu(2) N(2) 112.2(2) yes
Cu(1) O(1) C(1) 117.1(5) yes
Cu(1) O(2) C(3) 123.7(5) yes
Cu(1) O(3) C(5) 124.9(5) yes
Cu(1) O(4) C(7) 134.3(5) yes
Cu(2) O(5) C(1) 131.8(5) yes
Cu(2) O(6) C(3) 125.6(5) yes
Cu(2) O(7) C(5) 125.6(5) yes
Cu(2) O(8) C(7) 115.7(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) Cu(2) 2.793(2) yes
Cu(1) O(1) 1.916(5) yes
Cu(1) O(2) 1.912(5) yes
Cu(1) O(3) 2.056(5) yes
Cu(1) O(4) 2.178(5) yes
Cu(1) N(1) 2.096(7) yes
Cu(2) O(5) 2.111(5) yes
Cu(2) O(6) 2.055(4) yes
Cu(2) O(7) 1.905(5) yes
Cu(2) O(8) 1.909(5) yes
Cu(2) N(2) 2.094(6) yes
O(1) C(1) 1.261(8) no
O(2) C(3) 1.269(11) no
O(3) C(5) 1.242(11) no
O(4) C(7) 1.237(9) no
O(5) C(1) 1.249(11) no
O(6) C(3) 1.236(9) no
O(7) C(5) 1.274(9) no
O(8) C(7) 1.280(10) no
N(1) C(81) 1.354(11) no
N(1) C(85) 1.346(9) no
N(2) C(87) 1.341(9) no
N(2) C(91) 1.368(12) no
C(1) C(2) 1.576(9) no
C(2) C(9) 1.557(10) no
C(2) C(15) 1.541(13) no
C(2) C(21) 1.542(10) no
C(3) C(4) 1.576(10) no
C(4) C(27) 1.558(12) no
C(4) C(33) 1.547(11) no
C(4) C(39) 1.565(10) no
C(5) C(6) 1.563(10) no
C(6) C(45) 1.556(13) no
C(6) C(51) 1.535(10) no
C(6) C(57) 1.549(10) no
C(7) C(8) 1.560(10) no
C(8) C(63) 1.542(11) no
C(8) C(69) 1.551(10) no
C(8) C(75) 1.535(13) no
C(9) C(10) 1.405(10) no
C(9) C(14) 1.409(9) no
C(10) C(11) 1.422(11) no
C(11) C(12) 1.387(10) no
C(12) C(13) 1.420(10) no
C(13) C(14) 1.403(10) no
C(15) C(16) 1.426(10) no
C(15) C(20) 1.415(12) no
C(16) C(17) 1.398(14) no
C(17) C(18) 1.410(13) no
C(18) C(19) 1.411(13) no
C(19) C(20) 1.406(14) no
C(21) C(22) 1.387(10) no
C(21) C(26) 1.427(13) no
C(22) C(23) 1.437(10) no
C(23) C(24) 1.381(13) no
C(24) C(25) 1.427(12) no
C(25) C(26) 1.402(11) no
C(27) C(28) 1.379(11) no
C(27) C(32) 1.415(9) no
C(28) C(29) 1.399(13) no
C(29) C(30) 1.429(11) no
C(30) C(31) 1.394(14) no
C(31) C(32) 1.431(14) no
C(33) C(34) 1.414(10) no
C(33) C(38) 1.409(12) no
C(34) C(35) 1.416(13) no
C(35) C(36) 1.409(13) no
C(36) C(37) 1.410(11) no
C(37) C(38) 1.428(13) no
C(39) C(40) 1.394(11) no
C(39) C(44) 1.401(13) no
C(40) C(41) 1.399(10) no
C(41) C(42) 1.396(14) no
C(42) C(43) 1.422(13) no
C(43) C(44) 1.401(12) no
C(45) C(46) 1.392(11) no
C(45) C(50) 1.434(11) no
C(46) C(47) 1.424(15) no
C(47) C(48) 1.399(13) no
C(48) C(49) 1.412(14) no
C(49) C(50) 1.399(15) no
C(51) C(52) 1.404(10) no
C(51) C(56) 1.416(13) no
C(52) C(53) 1.406(12) no
C(53) C(54) 1.410(15) no
C(54) C(55) 1.426(12) no
C(55) C(56) 1.387(11) no
C(57) C(58) 1.396(9) no
C(57) C(62) 1.411(10) no
C(58) C(59) 1.421(10) no
C(59) C(60) 1.368(11) no
C(60) C(61) 1.422(11) no
C(61) C(62) 1.404(10) no
C(63) C(64) 1.407(12) no
C(63) C(68) 1.419(10) no
C(64) C(65) 1.411(11) no
C(65) C(66) 1.403(12) no
C(66) C(67) 1.424(14) no
C(67) C(68) 1.402(11) no
C(69) C(70) 1.410(10) no
C(69) C(74) 1.394(11) no
C(70) C(71) 1.397(10) no
C(71) C(72) 1.387(13) no
C(72) C(73) 1.427(11) no
C(73) C(74) 1.416(10) no
C(75) C(76) 1.416(11) no
C(75) C(80) 1.393(10) no
C(76) C(77) 1.435(14) no
C(77) C(78) 1.389(12) no
C(78) C(79) 1.430(13) no
C(79) C(80) 1.415(14) no
C(81) C(82) 1.407(12) no
C(82) C(83) 1.406(9) no
C(83) C(84) 1.414(13) no
C(83) C(86) 1.525(13) no
C(84) C(85) 1.395(13) no
C(87) C(88) 1.395(13) no
C(88) C(89) 1.395(15) no
C(89) C(90) 1.404(11) no
C(89) C(92) 1.540(13) no
C(90) C(91) 1.410(12) no
C(101) C(102) 1.373(16) no
C(101) C(103) 1.445(17) no
C(101) C(107) 1.489(14) no
C(102) C(106) 1.480(14) no
C(103) C(104) 1.411(15) no
C(104) C(105) 1.477(18) no
C(105) C(106) 1.354(17) no
C(108) C(109) 1.39(2) no
C(108) C(113) 1.409(18) no
C(108) C(114) 1.439(18) no
C(109) C(110) 1.46(2) no
C(110) C(111) 1.44(2) no
C(111) C(112) 1.36(3) no
C(112) C(113) 1.526(19) no
