#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003222.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_2003222
loop_
_publ_author_name
'A. Ertan'
'I. Csöregh'
'H. Adolfsson'
'C. Moberg'
_publ_section_title
;
 Complexation with Ligands Containing a Dipyridylmethane Unit.
 Structures of a Free Ligand and Two Copper(II) Complexes
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              385
_journal_page_last               392
_journal_paper_doi               10.1107/S010827019400853X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Moberg et al. (1991)'
_chemical_formula_moiety         'C16 H18 N2 O6'
_chemical_formula_sum            'C16 H18 N2 O6'
_chemical_formula_weight         334.3
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 92.74(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.2341(5)
_cell_length_b                   9.7275(5)
_cell_length_c                   20.8316(12)
_cell_measurement_reflns_used    61
_cell_measurement_temperature    295
_cell_measurement_theta_max      34.8
_cell_measurement_theta_min      19.8
_cell_volume                     1666.65(16)
_diffrn_measurement_device       'Siemens STOE/AED2'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54183
_diffrn_reflns_av_R_equivalents  XX
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3124
_diffrn_reflns_theta_max         69.6
_diffrn_standards_decay_%        <5
_diffrn_standards_interval_time  60
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3324(2)
_exptl_crystal_description       'clean faces'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.06
_refine_diff_density_min         -0.10
_refine_ls_extinction_method     none
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     231
_refine_ls_number_reflns         1900
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.03
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.00052F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          1900
_reflns_number_total             2919
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ab1160.cif
_cod_data_source_block           ab1160_structure_1_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.00052F^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F) +
0.00052F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1666.6(2)
_cod_database_code               2003222
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .6184(2) 1.3054(2) .1294(1) 0.041(1)
C(2) .7607(3) 1.2486(3) .1471(1) 0.042(1)
C(3) .9082(3) 1.3119(3) .1354(1) 0.052(1)
C(4) .9095(3) 1.4378(3) .1058(2) 0.058(1)
C(5) .7612(3) 1.4991(3) .0880(1) 0.056(1)
C(6) .6215(3) 1.4285(2) .1008(1) 0.045(1)
C(7) .4601(3) 1.4900(3) .0803(1) 0.052(1)
O(71) .4529(2) 1.6043(2) .0565(1) 0.067(1)
O(72) .3284(2) 1.4188(2) .0894(1) 0.062(1)
C(1) .7579(3) 1.1047(3) .1766(1) 0.046(1)
O(11) .5958(2) 1.0834(2) .1967(1) 0.057(1)
C(11) .5652(5) .9528(4) .2265(2) 0.082(1)
C(12) .8833(4) 1.0910(3) .2333(1) 0.060(1)
C(13) .8515(5) 1.1905(4) .2881(2) 0.082(1)
O(W) .2934(1) 1.1788(1) .1473(1) 0.069(1)
N(1') .9477(1) .9711(1) .1154(1) 0.042(1)
C(2') .7926(1) 1.0056(1) .1217(1) 0.042(1)
C(3') .6678(1) .9604(1) .0795(1) 0.051(1)
C(4') .7041(3) .8756(3) .0293(1) 0.053(1)
C(5') .8639(3) .8347(2) .0230(1) 0.047(1)
C(6') .9808(3) .8851(2) .0670(1) 0.042(1)
C(7') 1.1541(3) .8425(3) .0658(1) 0.047(1)
O(71') 1.2655(2) .9046(2) .0919(1) 0.060(1)
O(72') 1.1709(2) .7263(2) .0341(1) 0.068(1)
H(3) 1.0238 1.2638 .1488 .06(1)
H(4) 1.0194 1.4881 .0977 .08(1)
H(5) .7599 1.5972 .0652 .08(1)
H(72) .3404 1.3121 .1052 .11(1)
H(111) .4444 .9490 .2294 .14(2)
H(112) .6180 .9491 .2707 .12(2)
H(113) .6023 .8723 .2008 .12(2)
H(121) .9814 1.1053 .2197 .07(1)
H(122) .8767 .9903 .2477 .07(1)
H(131) .7434 1.1665 .3050 .10(1)
H(132) .8506 1.2886 .2739 .10(1)
H(133) .9384 1.1770 .3227 .13(2)
H(1W) .2560 1.0994 .1353 .12(2)
H(2W) .3970 1.1649 .1579 .10(1)
H(3') .5472 .9959 .0854 .08(1)
H(4') .6110 .8368 -.0060 .06(1)
H(5') .8876 .7689 -.0141 .07(1)
H(72') 1.2703 .6954 .0394 .09(1)
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
C(2) C(1) O(11) 106.4(2) yes
O(11) C(1) C(12) 111.4(2) yes
C(2) C(1) C(12) 111.5(2) yes
C(2) C(1) C(2') 105.6(2) yes
O(11) C(1) C(2') 109.6(2) yes
C(12) C(1) C(2') 112.1(2) yes
N(1) C(2) C(1) 117.5(2) yes
C(1) C(2') N(1') 116.40(10) yes
O(71) C(7) O(72) 121.2(2) yes
O(71') C(7') O(72') 124.0(2) yes
C(2) N(1) C(6) 117.3(2) no
N(1) C(2) C(3) 122.1(2) no
C(3) C(2) C(1) 120.3(2) no
C(2) C(3) C(4) 119.9(2) no
C(3) C(4) C(5) 118.5(2) no
C(4) C(5) C(6) 117.7(2) no
N(1) C(6) C(5) 124.5(2) no
C(5) C(6) C(7) 118.9(2) no
N(1) C(6) C(7) 116.6(2) no
C(6) C(7) O(72) 118.5(2) no
C(6) C(7) O(71) 120.3(2) no
C(1) O(11) C(11) 116.0(2) no
C(1) C(12) C(13) 112.7(3) no
C(2') N(1') C(6') 117.30(10) no
N(1') C(2') C(3') 122.70(10) no
C(1) C(2') C(3') 120.80(10) no
C(2') C(3') C(4') 119.20(10) no
C(3') C(4') C(5') 119.0(2) no
C(4') C(5') C(6') 118.0(2) no
N(1') C(6') C(5') 123.7(2) no
C(5') C(6') C(7') 121.8(2) no
N(1') C(6') C(7') 114.4(2) no
C(6') C(7') O(72') 111.7(2) no
C(6') C(7') O(71') 124.2(2) no
C(2) C(3) H(3) 122 no
H(3) C(3) C(4) 118 no
C(3) C(4) H(4) 121 no
H(4) C(4) C(5) 121 no
C(4) C(5) H(5) 120 no
H(5) C(5) C(6) 123 no
C(7) O(72) H(72) 119 no
C(1) C(12) H(122) 105 no
C(1) C(12) H(121) 109 no
H(122) C(12) C(13) 112 no
H(121) C(12) C(13) 109 no
H(121) C(12) H(122) 108 no
H(W1) O(W) H(W2) 105 no
C(2') C(3') H(3') 119 no
H(3') C(3') C(4') 121 no
C(3') C(4') H(4') 123 no
H(4') C(4') C(5') 118 no
C(4') C(5') H(5') 118 no
H(5') C(5') C(6') 124 no
C(7') O(72') H(72') 110 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.331(3) no
N(1) C(6) 1.338(3) no
C(2) C(3) 1.394(3) yes
C(2) C(1) 1.530(4) yes
C(3) C(4) 1.372(4) no
C(4) C(5) 1.393(4) no
C(5) C(6) 1.377(4) no
C(6) C(7) 1.500(4) no
C(7) O(71) 1.219(3) yes
C(7) O(72) 1.308(3) yes
C(1) O(11) 1.433(3) yes
C(1) C(12) 1.537(4) yes
C(1) C(2') 1.534(3) yes
O(11) C(11) 1.442(4) no
C(12) C(13) 1.529(5) no
N(1') C(2') 1.333(2) no
N(1') C(6') 1.348(3) no
C(2') C(3') 1.391(2) yes
C(3') C(4') 1.376(3) no
C(4') C(5') 1.386(4) no
C(5') C(6') 1.386(3) no
C(6') C(7') 1.487(4) no
C(7') O(71') 1.206(3) yes
C(7') O(72') 1.320(3) yes
C(3) H(3) 1.08 no
C(4) H(4) 1.05 no
C(5) H(5) 1.07 no
O(72) H(72) 1.09 no
C(12) H(121) 0.88 no
C(12) H(122) 1.03 no
O(W) H(1W) 0.86 no
O(W) H(2W) 0.88 no
C(3') H(3') 1.06 no
C(4') H(4') 1.10 no
C(5') H(5') 1.03 no
O(72') H(72') 0.87 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(11) C(1) C(2') C(3') 29.6(2) yes
O(11) C(1) C(2') N(1') -153.2(2) yes
C(3) C(2) C(1) O(11) 166.3(2) yes
N(1) C(2) C(1) O(11) -18.2(3) yes
N(1) C(2) C(1) C(12) -139.8(2) yes
C(3) C(2) C(1) C(12) 44.8(3) yes
C(12) C(1) C(2') C(3') 153.8(2) yes
C(12) C(1) C(2') N(1') -28.9(2) yes
C(11) O(11) C(1) C(12) -58.1(3) yes
O(11) C(1) C(12) C(13) -57.4(3) yes
