#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009882.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_2009882
loop_
_publ_author_name
'Labisbal, E.'
'Romero, J.'
'García-Vázquez, J. A.'
'Sousa, A.'
'Castellano, E. E.'
'Zukerman-Schpector, J.'
_publ_section_title
;
 N,N'-Ethylenebis(4,6-dimethoxysalicylideneiminato)copper(II)
 monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1043
_journal_page_last               1044
_journal_paper_doi               10.1107/S0108270193013757
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C20 H24 Cu1 N2 O7'
_chemical_formula_sum            'C20 H24 Cu N2 O7'
_chemical_formula_weight         467.96
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 104.676(6)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   29.172(2)
_cell_length_b                   7.7545(9)
_cell_length_c                   18.4990(10)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      53
_cell_measurement_theta_min      16
_cell_volume                     4048.2(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2787
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        +-0.82
_diffrn_standards_interval_time  30
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.88
_exptl_absorpt_correction_T_max  1.56
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.54
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.31
_refine_ls_goodness_of_fit_obs   1.79
_refine_ls_hydrogen_treatment
'H atoms refined in fixed positions with one overall U~iso~ = 0.081(4)\%A^2^'
_refine_ls_number_parameters     272
_refine_ls_number_reflns         2089
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0003Fₒ²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          2089
_reflns_number_total             2684
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1083.cif
_cod_data_source_block           mu1083_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~) + 0.0003F~o~^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~o~) +
0.0003F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4048.2(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C20 H24 Cu1 N2 O7'
_cod_database_code               2009882
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cu .01420(10) .21930(10) .50540(10)
O(1) -.02590(10) .3025(4) .4152(2)
O(2) -.16050(10) .5466(5) .2482(2)
O(3) -.15020(10) .5447(4) .5077(2)
N(1) -.02630(10) .3009(5) .5644(2)
C(1) -.06680(10) .3789(6) .4056(2)
C(2) -.08730(10) .4232(6) .4651(2)
C(3) -.1323(2) .5094(6) .4474(3)
C(4) -.15550(10) .5484(6) .3754(3)
C(5) -.1343(2) .5027(7) .3184(3)
C(6) -.09150(10) .4180(7) .3313(2)
C(7) -.0659(2) .3832(7) .5415(3)
C(8) -.1415(2) .5128(9) .1867(3)
C(9) -.1967(2) .6167(7) .4918(3)
C(10) -.0066(2) .2736(8) .6456(3)
O(1') .05650(10) .1380(5) .4502(2)
O(2') .19410(10) -.1015(5) .3973(2)
O(3') .17970(10) -.0854(5) .6470(2)
N(1') .05120(10) .1237(5) .5969(2)
C(1') .09780(10) .0613(6) .4756(3)
C(2') .11700(10) .0217(6) .5518(3)
C(3') .16270(10) -.0578(7) .5721(3)
C(4') .18740(10) -.0982(7) .5206(3)
C(5') .16690(10) -.0584(7) .4457(3)
C(6') .12340(10) .0203(7) .4223(3)
C(7') .0925(2) .0491(6) .6087(3)
C(8') .1777(2) -.0462(8) .3217(3)
C(9') .2255(2) -.1603(9) .6713(3)
C(10') .0274(2) .1292(8) .6578(3)
O(w) .0387(2) .3101(7) .3131(2)
H(C4) -.1855 .6283 .3618
H(C6) -.0787 .3662 .2884
H(C7) -.0820 .4520 .5815
H(C8) -.1617 .5928 .1430
H'(C8) -.1040 .5592 .1985
H"(C8) -.1214 .4046 .1857
H(C9) -.2008 .6437 .5391
H'(C9) -.2205 .5276 .4598
H"(C9) -.1955 .7375 .4676
H(C10) -.0367 .2713 .6678
H'(C10) .0137 .3675 .6735
H(C4') .2222 -.1444 .5359
H(C6') .1037 .0384 .3627
H(C7') .1144 -.0232 .6667
H(C8') .1989 -.1047 .2949
H'(C8') .1665 .0747 .3138
H"(C8') .1405 -.1101 .2995
H(C9') .2234 -.2854 .6456
H'(C9') .2565 -.1205 .6687
H"(C9') .2256 -.1948 .7136
H(C10') .0458 .1011 .7111
H'(C10') .0029 .0089 .6518
H(Ow) .0402 .1793 .2898
H'(Ow) .0213 .2193 .3414
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(5) O(2) C(8) 118.6(4) no
C(7) N(1) C(10) 119.2(4) no
O(1) C(1) C(6) 117.0(4) no
C(1) C(2) C(3) 118.4(4) no
C(3) C(2) C(7) 118.2(4) no
O(3) C(3) C(4) 123.4(4) no
C(3) C(4) C(5) 118.4(4) no
O(2) C(5) C(6) 123.1(4) no
C(1) C(6) C(5) 119.2(4) no
N(1) C(10) C(10') 109.7(4) no
C(3') O(3') C(9') 117.1(4) no
O(1') C(1') C(2') 123.3(4) no
C(2') C(1') C(6') 120.0(4) no
C(1') C(2') C(7') 123.8(4) no
O(3') C(3') C(2') 114.1(4) no
C(2') C(3') C(4') 122.4(4) no
O(2') C(5') C(4') 114.7(4) no
C(4') C(5') C(6') 122.6(4) no
N(1') C(7') C(2') 123.7(4) no
C(3) O(3) C(9) 116.6(4) no
O(1) C(1) C(2) 123.7(4) no
C(2) C(1) C(6) 119.4(4) no
C(1) C(2) C(7) 123.4(4) no
O(3) C(3) C(2) 114.9(4) no
C(2) C(3) C(4) 121.6(4) no
O(2) C(5) C(4) 113.9(4) no
C(4) C(5) C(6) 123.1(4) no
N(1) C(7) C(2) 124.2(4) no
C(5') O(2') C(8') 117.3(4) no
C(7') N(1') C(10') 118.8(4) no
O(1') C(1') C(6') 116.7(4) no
C(1') C(2') C(3') 117.6(4) no
C(3') C(2') C(7') 118.5(4) no
O(3') C(3') C(4') 123.4(4) no
C(3') C(4') C(5') 118.1(4) no
O(2') C(5') C(6') 122.7(4) no
C(1') C(6') C(5') 119.2(4) no
C(10) C(10') N(1') 109.6(4) no
O(1) Cu N(1) 93.30(10) yes
O(1) Cu O(1') 88.80(10) yes
O(1) Cu N(1') 175.90(10) yes
N(1) Cu O(1') 177.7(2) yes
N(1) Cu N(1') 85.1(2) yes
O(1') Cu N(1') 92.80(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O(1) 1.892(3) yes
Cu N(1) 1.908(4) yes
Cu O(1') 1.898(3) yes
Cu N(1') 1.912(4) yes
O(1) C(1) 1.303(5) no
O(2) C(8) 1.411(6) no
O(3) C(9) 1.427(6) no
N(1) C(10) 1.481(6) no
C(1) C(6) 1.414(6) no
C(2) C(7) 1.427(6) no
C(4) C(5) 1.397(6) no
C(10) C(10') 1.475(8) no
O(2') C(5') 1.379(6) no
O(3') C(3') 1.365(6) no
N(1') C(7') 1.304(6) no
C(1') C(2') 1.412(7) no
C(2') C(3') 1.430(6) no
C(3') C(4') 1.369(7) no
C(5') C(6') 1.375(6) no
O(2) C(5) 1.372(6) no
O(3) C(3) 1.374(6) no
N(1) C(7) 1.294(6) no
C(1) C(2) 1.422(6) no
C(2) C(3) 1.435(6) no
C(3) C(4) 1.366(7) no
C(5) C(6) 1.377(6) no
O(1') C(1') 1.319(5) no
O(2') C(8') 1.425(7) no
O(3') C(9') 1.421(6) no
N(1') C(10') 1.466(6) no
C(1') C(6') 1.416(6) no
C(2') C(7') 1.430(6) no
C(4') C(5') 1.397(7) no
