#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/11/2001136.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_2001136
loop_
_publ_author_name
'Kawata, T.'
'Ohba, S.'
'Nishida, Y.'
'Tokii, T.'
_publ_section_title
;
 Structure of a binuclear copper(II) complex with both μ-alkoxo and
 μ-formato bridges, [Cu₂(C₁₇H₁₅N₂O₃)(HCOO)]
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2070
_journal_page_last               2072
_journal_paper_doi               10.1107/S0108270193004779
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C18 H16 Cu2 N2 O5'
_chemical_formula_weight         467.4
_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                90.0
_cell_angle_beta                 105.690(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   12.756(2)
_cell_length_b                   14.451(2)
_cell_length_c                   9.8050(10)
_cell_measurement_reflns_used    34
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1740.1(4)
_diffrn_measurement_device       'Rigaku AFC-5 four-circle diffractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4163
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 100
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    2.483
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_correction_T_min  0.369
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'Dark green'
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      1.78(2)
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.06
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.65
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     309
_refine_ls_number_reflns         2497
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.133
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2497
_reflns_number_total             3991
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            oh1028.cif
_cod_data_source_block           oh1028_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001136
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,0.5-y,0.5+z
-x,0.5+y,0.5-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu(1) .73340(7) .59995(6) .10086(8) .0322(3)
Cu(2) .88058(7) .52676(6) .40742(8) .0295(3)
O(1) .8631(3) .5523(3) .0575(4) .042(2)
O(2) .9178(3) .4638(3) .2491(4) .035(2)
O(3) .8077(3) .6305(3) .2910(4) .031(2)
O(4) .6597(3) .5892(3) -.0928(4) .041(2)
O(5) .9364(3) .4211(3) .5233(4) .032(2)
N(1) .6030(4) .6354(4) .1531(6) .038(2)
N(2) .8207(4) .5801(4) .5509(5) .033(2)
C(1) .9197(5) .4924(5) .1306(7) .037(3)
C(2) .5560(5) .6006(5) -.1522(7) .037(3)
C(3) .5167(6) .5909(6) -.3008(8) .049(3)
C(4) .4084(6) .6019(6) -.3709(8) .057(3)
C(5) .3321(6) .6232(6) -.2977(9) .061(4)
C(6) .3689(6) .6328(6) -.1533(8) .055(3)
C(7) .4774(5) .6241(5) -.0785(8) .042(3)
C(8) .5077(5) .6382(5) .0736(7) .041(3)
C(9) .6276(6) .6510(5) .3082(7) .041(3)
C(10) .7427(6) .6842(5) .3580(7) .035(3)
C(11) .7880(6) .6768(5) .5185(7) .042(3)
C(12) .8044(5) .5384(5) .6586(6) .034(3)
C(13) .8328(5) .4438(5) .6938(6) .029(2)
C(14) .7992(5) .4055(5) .8090(7) .038(3)
C(15) .8303(6) .3192(5) .8584(7) .047(3)
C(16) .8989(6) .2676(5) .7983(7) .041(3)
C(17) .9329(6) .3025(5) .6860(7) .036(3)
C(18) .9013(5) .3905(4) .6307(6) .029(2)
H(1) .962(5) .462(5) .087(6) .07(2)
H(3) .568(5) .575(5) -.351(6) .07(2)
H(4) .382(5) .594(5) -.473(6) .07(2)
H(5) .249(5) .633(4) -.350(6) .05(2)
H(6) .316(5) .649(5) -.113(6) .07(2)
H(8) .450(5) .654(5) .114(6) .06(2)
H(91) .578(5) .696(4) .334(6) .06(2)
H(92) .627(5) .593(5) .360(6) .07(2)
H(10) .733(5) .747(5) .320(6) .07(2)
H(111) .731(5) .696(4) .572(6) .05(2)
H(112) .851(5) .715(5) .555(6) .07(2)
H(12) .776(5) .577(5) .728(6) .07(2)
H(14) .759(5) .445(5) .853(7) .07(2)
H(15) .809(5) .294(5) .944(6) .07(2)
H(16) .928(5) .206(5) .841(7) .08(3)
H(17) .977(5) .271(5) .642(6) .06(2)
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(1) O(3) 93.9(2) yes
O(1) Cu(1) O(4) 88.4(2) yes
O(1) Cu(1) N(1) 174.2(2) yes
O(3) Cu(1) O(4) 171.3(2) yes
O(3) Cu(1) N(1) 85.1(2) yes
O(4) Cu(1) N(1) 93.3(2) yes
O(2) Cu(2) O(3) 94.1(2) yes
O(2) Cu(2) O(5) 88.3(2) yes
O(2) Cu(2) N(2) 170.7(2) yes
O(3) Cu(2) O(5) 173.6(2) yes
O(3) Cu(2) N(2) 84.3(2) yes
O(5) Cu(2) N(2) 92.4(2) yes
Cu(1) O(1) C(1) 121.6(5) yes
Cu(2) O(2) C(1) 131.0(5) yes
Cu(1) O(3) Cu(2) 115.2(2) yes
Cu(1) O(3) C(10) 112.4(3) yes
Cu(2) O(3) C(10) 113.2(4) yes
Cu(1) O(4) C(2) 127.5(5) no
Cu(2) O(5) C(18) 125.7(4) yes
Cu(1) N(1) C(8) 127.0(5) no
Cu(1) N(1) C(9) 110.6(4) no
C(8) N(1) C(9) 122.1(6) no
Cu(2) N(2) C(11) 111.5(4) no
Cu(2) N(2) C(12) 126.6(5) no
C(11) N(2) C(12) 121.8(6) no
O(1) C(1) O(2) 128.7(7) yes
O(4) C(2) C(3) 118.8(7) no
O(4) C(2) C(7) 124.9(6) no
C(3) C(2) C(7) 116.3(6) no
C(2) C(3) C(4) 122.1(8) no
C(3) C(4) C(5) 121.1(7) no
C(4) C(5) C(6) 117.5(7) no
C(5) C(6) C(7) 123.5(8) no
C(2) C(7) C(6) 119.5(7) no
C(2) C(7) C(8) 121.8(6) no
C(6) C(7) C(8) 118.8(7) no
N(1) C(8) C(7) 125.3(7) no
N(1) C(9) C(10) 107.4(6) no
O(3) C(10) C(9) 108.5(5) no
O(3) C(10) C(11) 109.4(5) no
C(9) C(10) C(11) 112.2(6) no
N(2) C(11) C(10) 107.3(5) no
N(2) C(12) C(13) 124.2(7) no
C(12) C(13) C(14) 116.9(6) no
C(12) C(13) C(18) 123.7(6) no
C(14) C(13) C(18) 119.0(6) no
C(13) C(14) C(15) 121.3(7) no
C(14) C(15) C(16) 119.7(7) no
C(15) C(16) C(17) 120.6(6) no
C(16) C(17) C(18) 121.4(7) no
O(5) C(18) C(13) 122.9(6) no
O(5) C(18) C(17) 119.2(6) no
C(13) C(18) C(17) 118.0(6) 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) 3.2600(10) yes
Cu(1) O(1) 1.942(5) yes
Cu(1) O(3) 1.901(4) yes
Cu(1) O(4) 1.884(4) yes
Cu(1) N(1) 1.937(6) yes
Cu(2) O(2) 1.965(5) yes
Cu(2) O(3) 1.959(4) yes
Cu(2) O(5) 1.921(4) yes
Cu(2) N(2) 1.934(6) yes
O(1) C(1) 1.227(8) yes
O(2) C(1) 1.240(8) yes
O(3) C(10) 1.420(9) yes
O(4) C(2) 1.304(7) yes
O(5) C(18) 1.326(8) yes
N(1) C(8) 1.255(8) yes
N(1) C(9) 1.485(9) yes
N(2) C(11) 1.468(9) yes
N(2) C(12) 1.280(9) yes
C(2) C(3) 1.414(9) yes
C(2) C(7) 1.430(10) yes
C(3) C(4) 1.370(10) yes
C(4) C(5) 1.390(10) yes
C(5) C(6) 1.370(10) yes
C(6) C(7) 1.385(9) yes
C(7) C(8) 1.450(10) yes
C(9) C(10) 1.490(10) yes
C(10) C(11) 1.527(9) yes
C(12) C(13) 1.432(9) yes
C(13) C(14) 1.420(10) yes
C(13) C(18) 1.430(10) yes
C(14) C(15) 1.360(10) yes
C(15) C(16) 1.400(10) yes
C(16) C(17) 1.380(10) yes
C(17) C(18) 1.398(9) yes
