#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001148.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_2001148
loop_
_publ_author_name
'Fujita, T.'
'Ohba, S.'
'Nagamatsu, M.'
'Tokii, T.'
'Jury, C. F.'
'Steward, O. W.'
'Kato, M.'
_publ_section_title
;
 Dimeric copper(II) 2-methyl-2-phenylpropanoate adducts with water or
 2,6-lutidine and a monomeric copper(II) triphenylacetate adduct with
 2,6-lutidine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2095
_journal_page_last               2100
_journal_paper_doi               10.1107/S0108270193005359
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '2(C27 H31 Cu1 N1 O4),C6 H6'
_chemical_formula_sum            'C60 H68 Cu2 N2 O8'
_chemical_formula_weight         1072.30
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.760(10)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   13.0330(10)
_cell_length_b                   22.608(3)
_cell_length_c                   16.7030(10)
_cell_measurement_reflns_used    39
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     4921.1(8)
_diffrn_measurement_device       'Rigaku AFC-5 four-circle'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11523
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.968-1.128
_diffrn_standards_interval_count 100
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.92
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.713
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.38
_exptl_crystal_density_meas      1.35(2)
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.57
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     300
_refine_ls_number_reflns         3395
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.25
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²(|Fₒ|) + (0.015|Fₒ|)²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.041
_reflns_number_observed          3395
_reflns_number_total             5650
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            as1036.cif
_cod_data_source_block           as1036_structure_2_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = [\s^2^(|F~o~|) +
(0.015|F~o~|)^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~o~|) + (0.015|F~o~|)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4920.9(8)
_cod_original_sg_symbol_Hall     '-C 2yc'
_cod_original_sg_symbol_H-M      'C 1 2/c 1'
_cod_database_code               2001148
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y,1/2+z
-x,+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu(1) .0 .08113(3) .25000
Cu(2) .0 .20971(3) .25000
O(3) -.1432(2) .10950(10) .21170(10)
O(4) -.1404(2) .20830(10) .21420(10)
O(5) .0438(2) .08250(10) .14120(10)
O(6) .0432(2) .18140(10) .13680(10)
N(7) .0 -.0200(2) .2500
N(8) .0 .3117(2) .2500
C(9) .1828(3) -.0172(2) .2231(3)
C(10) .0 -.1434(3) .2500
C(11) .0884(3) -.1122(2) .2364(2)
C(12) .0870(3) -.0509(2) .2365(2)
C(13) .1382(3) .3094(2) .1516(2)
C(14) .0 .4347(3) .2500
C(15) .0662(4) .4036(2) .2023(3)
C(16) .0658(3) .3425(2) .2033(2)
C(17) -.2549(3) .1163(2) .0426(2)
C(18) -.2632(4) .1134(2) -.0401(3)
C(19) -.3173(3) .1560(2) -.0824(2)
C(20) -.3618(3) .2017(2) -.0420(3)
C(21) -.3546(3) .2045(2) .0414(2)
C(22) -.3016(2) .1614(2) .0847(2)
C(23) -.3545(3) .1055(2) .2067(2)
C(24) -.3479(3) .2161(2) .2133(2)
C(25) -.2984(2) .1608(2) .1765(2)
C(26) -.1843(2) .1587(2) .2033(2)
C(27) .2790(3) .1532(2) .0605(2)
C(28) .3841(3) .1422(2) .0657(3)
C(29) .4224(4) .0903(3) .0386(3)
C(30) .3583(4) .0487(2) .0062(4)
C(31) .2519(4) .0591(2) .0003(3)
C(32) .2116(3) .1119(2) .0266(2)
C(33) .0361(3) .0795(2) -.0249(2)
C(34) .0839(3) .1866(2) -.0239(2)
C(35) .0976(3) .1277(2) .0196(2)
C(36) .0572(2) .1318(2) .1066(2)
H9A .180 .004 .168
H9B .237 -.038 .212
H9C .203 .020 .235
H10 .0 -.190 .250
H11 .152 -.131 .234
H13A .178 .333 .118
H13B .146 .269 .140
H13C .194 .293 .196
H14 .0 .484 .250
H15 .111 .432 .161
H17 -.217 .083 .078
H18 -.226 .083 -.075
H19 -.320 .152 -.146
H20 -.408 .229 -.079
H21 -.381 .248 .070
H23A -.324 .068 .186
H23B -.347 .102 .269
H23C -.431 .109 .189
H24A -.410 .219 .203
H24B -.320 .252 .184
H24C -.346 .214 .268
H27 .249 .191 .093
H28 .429 .179 .098
H29 .506 .086 .052
H30 .381 .003 -.016
H31 .198 .037 -.038
H33A -.043 .097 -.030
H33B .068 .074 -.082
H33C .029 .039 .007
H34A .124 .220 .001
H34B .004 .194 -.028
H34C .098 .185 -.086
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(3) Cu(1) O(5) . 88.90(10) yes
O(3) Cu(1) N(7) . 108.00(10) yes
O(3) Cu(1) O(3)iii 4_556 143.90(10) yes
O(5) Cu(1) N(7) . 90.90(10) yes
O(5) Cu(1) O(5)iii 4_556 178.20(10) yes
O(4) Cu(2) O(6) . 88.90(10) yes
O(4) Cu(2) N(8) . 91.00(10) yes
O(4) Cu(2) O(4)iii 4_556 178.00(10) yes
O(6) Cu(2) N(8) . 107.90(10) yes
O(6) Cu(2) O(6)iii 4_556 144.20(10) yes
Cu(1) O(3) C(26) . 134.3(2) yes
Cu(2) O(4) C(26) . 119.1(2) yes
Cu(1) O(5) C(36) . 119.5(2) yes
Cu(2) O(6) C(36) . 133.5(2) yes
Cu(1) N(7) C(12) . 121.1(2) no
C(12) N(7) C(12) . 117.8(4) no
Cu(2) N(8) C(16) . 120.8(2) no
C(16) N(8) C(16) . 118.4(4) no
C(11) C(10) C(11) . 118.2(5) no
C(10) C(11) C(12) . 120.1(4) no
N(7) C(12) C(9) . 117.9(3) no
N(7) C(12) C(11) . 121.8(3) no
C(9) C(12) C(11) . 120.2(3) no
C(15) C(14) C(15) . 118.4(6) no
C(14) C(15) C(16) . 120.1(4) no
N(8) C(16) C(13) . 119.1(3) no
N(8) C(16) C(15) . 121.5(4) no
C(13) C(16) C(15) . 119.4(3) no
C(18) C(17) C(22) . 120.7(4) no
C(17) C(18) C(19) . 120.7(4) no
C(18) C(19) C(20) . 119.3(4) no
C(19) C(20) C(21) . 120.2(4) no
C(20) C(21) C(22) . 120.8(4) no
C(17) C(22) C(21) . 118.1(3) no
C(17) C(22) C(25) . 119.6(3) no
C(21) C(22) C(25) . 122.2(3) no
C(22) C(25) C(23) . 109.2(3) no
C(22) C(25) C(24) . 112.7(3) no
C(22) C(25) C(26) . 107.7(2) no
C(23) C(25) C(24) . 109.0(3) no
C(23) C(25) C(26) . 109.8(3) no
C(24) C(25) C(26) . 108.4(3) no
O(3) C(26) O(4) . 125.6(3) yes
O(3) C(26) C(25) . 118.1(3) no
O(4) C(26) C(25) . 116.3(3) no
C(28) C(27) C(32) . 121.2(4) no
C(27) C(28) C(29) . 120.0(4) no
C(28) C(29) C(30) . 120.1(5) no
C(29) C(30) C(31) . 120.6(5) no
C(30) C(31) C(32) . 120.0(4) no
C(27) C(32) C(31) . 117.9(3) no
C(31) C(32) C(35) . 123.4(3) no
C(27) C(32) C(35) . 118.7(3) no
C(32) C(35) C(34) . 110.3(3) no
C(33) C(35) C(34) . 109.4(3) no
C(34) C(35) C(36) . 110.8(3) no
C(32) C(35) C(33) . 111.7(3) no
C(32) C(35) C(36) . 106.4(2) no
C(33) C(35) C(36) . 108.2(3) no
O(5) C(36) O(6) . 125.8(3) yes
O(5) C(36) C(35) . 115.2(3) no
O(6) C(36) C(35) . 119.0(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) Cu(2) 2.9070(10) yes
Cu(1) O(3) 2.067(2) yes
Cu(1) O(5) 1.912(2) yes
Cu(1) N(7) 2.287(4) yes
Cu(2) O(4) 1.918(2) yes
Cu(2) O(6) 2.081(2) yes
Cu(2) N(8) 2.306(4) yes
O(3) C(26) 1.243(4) yes
O(4) C(26) 1.270(4) yes
O(5) C(36) 1.269(4) yes
O(6) C(36) 1.246(4) yes
N(7) C(12) 1.353(4) no
N(8) C(16) 1.358(4) no
C(9) C(12) 1.483(5) no
C(10) C(11) 1.372(5) no
C(11) C(12) 1.385(5) no
C(13) C(16) 1.488(5) no
C(14) C(15) 1.376(6) no
C(15) C(16) 1.382(6) no
C(17) C(18) 1.385(6) no
C(17) C(22) 1.385(5) no
C(18) C(19) 1.382(7) no
C(19) C(20) 1.368(7) no
C(20) C(21) 1.397(6) no
C(21) C(22) 1.390(5) no
C(22) C(25) 1.534(5) no
C(23) C(25) 1.537(5) no
C(24) C(25) 1.539(5) no
C(25) C(26) 1.547(4) no
C(27) C(28) 1.393(6) no
C(27) C(32) 1.396(5) no
C(28) C(29) 1.354(8) no
C(29) C(30) 1.366(8) no
C(30) C(31) 1.409(7) no
C(31) C(32) 1.378(6) no
C(32) C(35) 1.532(5) no
C(33) C(35) 1.538(5) no
C(34) C(35) 1.526(5) no
C(35) C(36) 1.554(5) no
