#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/11/2001149.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_2001149
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_sum            'C54 H48 Cu N2 O4'
_chemical_formula_weight         852.53
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 97.98(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   19.928(4)
_cell_length_b                   10.982(2)
_cell_length_c                   10.017(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     2171.0(7)
_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  0.024
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5268
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0.964-1.020
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.55
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            Violet
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_density_meas      1.29(2)
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.61
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2228
_refine_ls_R_factor_obs          0.056
_refine_ls_shift/esd_max         0.23
_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         0.054
_reflns_number_observed          2228
_reflns_number_total             4986
_reflns_observed_criterion       |F~o~|>3\s(|F~o~|)
_cod_data_source_file            as1036.cif
_cod_data_source_block           as1036_structure_3_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_formula_sum        'C54 H48 Cu1 N2 O4'
_cod_database_code               2001149
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .0 .0 .0
O(1) -.0498(2) .1510(3) .0041(3)
O(2) -.1229(2) .0441(3) .1023(4)
N .0507(2) .0395(3) .1870(4)
C(1) -.1032(2) .1397(4) .0607(5)
C(2) -.1408(2) .2630(4) .0763(5)
C(3) -.1642(2) .3184(4) -.0635(5)
C(4) -.1934(3) .4352(5) -.0726(6)
C(5) -.2168(3) .4840(5) -.1982(7)
C(6) -.2116(3) .4186(6) -.3135(7)
C(7) -.1848(3) .3051(6) -.3057(6)
C(8) -.1609(3) .2559(5) -.1823(5)
C(9) -.0868(2) .3398(4) .1643(5)
C(10) -.0575(3) .4434(5) .1183(5)
C(11) -.0054(3) .5035(6) .2022(6)
C(12) .0182(3) .4593(5) .3270(6)
C(13) -.0099(3) .3564(6) .3719(6)
C(14) -.0614(3) .2969(5) .2920(5)
C(15) -.2052(2) .2434(4) .1444(5)
C(16) -.2523(3) .1584(5) .0922(6)
C(17) -.3116(3) .1407(5) .1478(6)
C(18) -.3249(3) .2115(6) .2527(6)
C(19) -.2808(3) .3004(7) .3000(6)
C(20) -.2203(3) .3159(6) .2475(6)
C(21) .0425(2) -.0296(4) .2953(5)
C(22) .0784(3) -.0071(6) .4203(5)
C(23) .1239(3) .0878(7) .4359(6)
C(24) .1312(3) .1604(6) .3271(6)
C(25) .0942(2) .1350(5) .2027(5)
C(26) -.0066(3) -.1307(5) .2741(5)
C(27) .1022(3) .2115(5) .0841(5)
H(4) -.198 .488 .021
H(5) -.241 .576 -.207
H(6) -.229 .459 -.416
H(7) -.182 .251 -.400
H(8) -.137 .163 -.177
H(10) -.076 .480 .014
H(11) .017 .589 .167
H(12) .060 .506 .391
H(13) .010 .320 .473
H(14) -.084 .213 .331
H(16) -.243 .104 .002
H(17) -.348 .067 .110
H(18) -.372 .197 .299
H(19) -.294 .362 .382
H(20) -.183 .387 .291
H(22) .070 -.064 .509
H(23) .155 .107 .535
H(24) .167 .238 .338
H(26)1 -.025 -.174 .334
H(26)2 -.052 -.125 .218
H(26)3 .022 -.194 .212
H(27)1 .140 .291 .139
H(27)2 .052 .246 .034
H(27)3 .124 .159 .05
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
O(1) Cu O(2) 51.10(10) yes
O(1) Cu N 89.30(10) yes
O(2) Cu N 88.50(10) yes
Cu O(1) C(1) 112.7(3) yes
Cu O(2) C(1) 71.7(3) yes
Cu N C(21) 121.1(3) no
Cu N C(25) 119.8(3) no
C(21) N C(25) 119.2(4) no
O(1) C(1) O(2) 124.3(4) yes
O(1) C(1) C(2) 113.5(4) no
O(2) C(1) C(2) 122.1(4) no
C(1) C(2) C(3) 109.9(4) no
C(1) C(2) C(9) 102.9(3) no
C(1) C(2) C(15) 111.1(4) no
C(3) C(2) C(15) 106.9(3) no
C(9) C(2) C(15) 112.2(4) no
C(2) C(3) C(4) 119.4(4) no
C(2) C(3) C(8) 122.8(4) no
C(4) C(8) C(8) 117.7(5) no
C(3) C(4) C(5) 119.7(5) no
C(4) C(5) C(6) 120.3(5) no
C(5) C(6) C(7) 120.4(6) no
C(6 C(7) C(8) 120.0(6) no
C(3) C(8) C(7) 121.8(5) no
C(2) C(9) C(10) 123.4(4) no
C(2) C(9) C(14) 118.4(4) no
C(10) C(9) C(14) 117.9(4) no
C(9) C(10) C(11) 119.8(5) no
C(10) C(11) C(12) 120.9(6) no
C(11) C(12) C(13) 119.5(6) no
C(12) C(13) C(14) 120.6(6) no
C(9) C(14) C(13) 121.4(5) no
C(2) C(15 C(16) 119.3(4) no
C(2) C(15) C(20) 122.2(4) no
C(16) C(15) C(20) 118.1(5) no
C(15) C(16) C(17) 121.1(5) no
C(16) C(17) C(18) 119.8(5) no
C(17) C(18) C(19) 119.7(6) no
C(18) C(19 C(20) 120.7(6) no
C(15) C(20) C(19) 120.4(6) no
N C(21) C(22) 121.6(4) no
N C(21) C(26) 117.3(4) no
C(22) C(21) C(26) 121.1(5) no
C(21) C(22) C(23) 119.4(5) no
C(22) C(23) C(24) 119.3(6) no
C(23) C(24) C(25) 119.7(6) no
N C(25) C(24) 120.8(5) no
N C(25) C(27) 118.9(4) no
C(24) C(25) C(27) 120.3(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(1) 1.936(3) yes
Cu O(2) 2.825(4) yes
Cu N 2.048(4) yes
O(1) C(1) 1.279(5) yes
O(2) C(1) 1.215(6) yes
N C(21) 1.352(6) no
N C(25) 1.356(6) no
C(1) C(2) 1.566(6) no
C(2) C(3) 1.538(7) no
C(2) C(9) 1.544(6) no
C(2) C(15) 1.550(6) no
C(3) C(4) 1.407(7) no
C(3) C(8) 1.383(7) no
C(4) C(5) 1.387(9) no
C(5) C(6) 1.377(10) no
C(6) C(7) 1.354(9) no
C(7) C(8) 1.372(8) no
C(9) C(10) 1.387(7) no
C(9) C(14) 1.391(7) no
C(10) C(11) 1.406(8) no
C(11) C(12) 1.362(8) no
C(12) C(13) 1.365(9) no
C(13) C(14) 1.376(8) no
C(15) C(16) 1.375(7) no
C(15) C(20) 1.370(8) no
C(16) C(17) 1.388(9) no
C(17) C(18) 1.362(9) no
C(18) C(19) 1.354(9) no
C(19) C(20) 1.391(9) no
C(21) C(22) 1.375(7) no
C(21) C(26) 1.476(7) no
C(22) C(23) 1.377(9) no
C(23) C(24) 1.374(9) no
C(24) C(25) 1.385(7) no
C(25) C(27) 1.482(7) no
