#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/62/2006289.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_2006289
loop_
_publ_author_name
'Jem-Mau Lo'
'Hsueh-Hua Yao'
'Fen-Ling Liao'
'Sue-Lein Wang'
'Tian-Huey Lu'
_publ_contact_author
;
        Professor Jem-Mau Lo
        Department of Nuclear Science
        National Tsing Hua University
        Hsinchu, Taiwan 300, ROC
;
_publ_section_title
;
 [N,N'-Bis(salicylidene)-1,2-diimino-2-methylpropane]copper(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              848
_journal_page_last               850
_journal_paper_doi               10.1107/S010827019700262X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '[Cu(C18 H18 N2 O2)]'
_chemical_formula_sum            'C18 H18 Cu N2 O2'
_chemical_formula_weight         357.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.1059(4)
_cell_length_b                   11.5721(2)
_cell_length_c                   17.6135(3)
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    296
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3282.79(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    'SHELXTL-Plus (Sheldrick, 1991)'
_diffrn_measurement_device       'Siemens SMART-CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frame exposures'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14345
_diffrn_reflns_theta_max         25.6
_diffrn_standards_decay_%        none
_diffrn_standards_number         no
_exptl_absorpt_coefficient_mu    1.341
_exptl_absorpt_correction_T_max  0.917
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_type
'empirical from equivalent data (Sheldrick, 1990)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.625
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       '\c = 0.00011(6)'
_refine_ls_extinction_method
;
Fc' = Fc[1 + 0.002\cF²/sin(2θ)]^-0.25^
;
_refine_ls_goodness_of_fit_obs   0.99
_refine_ls_hydrogen_treatment    'H atoms riding with U~iso~ = 0.08 \%A^2^'
_refine_ls_number_parameters     209
_refine_ls_number_reflns         1960
_refine_ls_R_factor_obs          .0343
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0408
_reflns_number_observed          1960
_reflns_number_total             2842
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cf1145.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^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) +
0.0004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3282.81(17)
_cod_database_code               2006289
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cu1 .63431(2) .03471(3) .48984(2) .04104(17)
O1 .69169(15) -.01225(18) .57771(14) .0499(8)
O2 .60782(15) -.1224(19) .47084(15) .0548(9)
N1 .67953(18) .1900(2) .48936(14) .0414(9)
N2 .56108(16) .0914(2) .41096(15) .0426(9)
C1 .7353(2) .2265(3) .5352(2) .0450(10)
C2 .76958(19) .1632(3) .59804(18) .0390(10)
C3 .8292(2) .2206(3) .6435(2) .0500(10)
C4 .8627(2) .1699(3) .7068(2) .0540(10)
C5 .8347(2) .0604(3) .7278(2) .0570(10)
C6 .7777(2) .0011(3) .6847(2) .0560(10)
C7 .7449(2) .0505(3) .61781(19) .0410(10)
C8 .5540(2) -.1634(3) .42099(19) .0470(10)
C9 .5457(2) -.2851(3) .4148(2) .0580(10)
C10 .4878(2) -.3336(3) .3668(2) .0630(10)
C11 .4374(3) -.2648(4) .3217(2) .0680(10)
C12 .4448(2) -.1455(3) .3246(2) .0570(10)
C13 .50376(18) -.0932(3) .37313(19) .0460(10)
C14 .5101(2) .0304(3) .3709(2) .0460(10)
C15 .5628(2) .2168(3) .40524(19) .0490(10)
C16 .6511(2) .2610(3) .42248(19) .0500(10)
C17 .6473(3) .3895(3) .4408(3) .0760(10)
C18 .7104(2) .2360(4) .3577(2) .0640(10)
H1A .75290 .30770 .52220 ?
H3A .84660 .30500 .62360 ?
H4A .89400 .21880 .73910 ?
H5A .85920 .01900 .77910 ?
H6A .76020 -.08600 .69060 ?
H9A .57700 -.33820 .45620 ?
H10A .49380 -.43500 .36570 ?
H11A .38270 -.30290 .29350 ?
H12A .40190 -.09980 .28060 ?
H14A .47350 .07700 .32510 ?
H15A .54110 .24840 .35500 ?
H15B .52910 .24840 .45200 ?
H17A .62600 .43100 .39840 ?
H17B .61410 .40390 .49720 ?
H17C .70140 .43580 .44150 ?
H18A .71270 .14330 .34430 ?
H18B .68640 .27860 .30840 ?
H18C .77510 .25830 .37380 ?
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
O1 Cu1 O2 88.80(10) yes
O1 Cu1 N1 95.00(10) yes
O2 Cu1 N1 166.40(10) yes
O1 Cu1 N2 170.50(10) yes
O2 Cu1 N2 93.50(10) yes
N1 Cu1 N2 84.90(10) yes
Cu1 O1 C7 126.6(2) yes
Cu1 O2 C8 127.5(2) yes
Cu1 N1 C1 124.5(2) yes
Cu1 N1 C16 113.2(2) yes
C1 N1 C16 121.8(3) yes
Cu1 N2 C14 126.4(2) yes
Cu1 N2 C15 112.1(2) yes
C14 N2 C15 121.3(3) yes
O1 C7 C2 123.9(3) n
O1 C7 C6 117.7(3) n
O2 C8 C9 118.0(3) n
O2 C8 C13 124.1(3) n
N2 C14 C13 125.2(3) n
N2 C15 C16 109.6(3) yes
N1 C16 C15 104.7(3) yes
N1 C16 C17 112.3(3) n
N1 C16 C18 107.1(3) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.883(2) yes
Cu1 O2 1.897(2) yes
Cu1 N1 1.939(3) yes
Cu1 N2 1.937(3) yes
O1 C7 1.327(4) yes
O2 C8 1.323(4) yes
N1 C1 1.279(4) yes
N1 C16 1.507(4) yes
N2 C14 1.292(4) yes
N2 C15 1.455(4) yes
C1 C2 1.437(5) no
C2 C3 1.415(5) no
C2 C7 1.407(4) no
C3 C4 1.370(5) no
C4 C5 1.395(5) no
C5 C6 1.374(5) no
C6 C7 1.412(5) no
C8 C9 1.418(5) no
C8 C13 1.423(5) no
C9 C10 1.378(5) no
C10 C11 1.388(6) no
C11 C12 1.386(6) no
C12 C13 1.413(5) no
C13 C14 1.435(5) no
C15 C16 1.542(5) no
C16 C17 1.524(5) no
C16 C18 1.515(5) no
