#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005655.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_2005655
loop_
_publ_author_name
'Warda, S. A.'
'Friebel, C.'
'Sivý, J.'
'Plesch, G.'
'Svajlenová, O.'
_publ_section_title
;
 Aqua(3,5-dimethylpyrazole)(N-salicylideneglycinato)copper(II)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2763
_journal_page_last               2766
_journal_paper_doi               10.1107/S0108270196008578
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Cu (C9 H7 N1 O2) (C5 H8 N2) (H2 O)]'
_chemical_formula_sum            'C14 H17 Cu N3 O4'
_chemical_formula_weight         354.84
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.308(2)
_cell_length_b                   7.262(1)
_cell_length_c                   22.805(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.06
_cell_measurement_theta_min      18.48
_cell_volume                     3032.0(7)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_data_reduction        'XCAD-4 (Harms, 1994)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976), MOLGEN (Baričič, 1994)'
_computing_publication_material
'SHELXL93 (Sheldrick, 1993), PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            3524
_diffrn_reflns_theta_max         26.31
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.76
_refine_diff_density_min         -0.82
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_method     'SHELXL93 (Shledrick, 1993)'
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    'refall for 5 H atoms'
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3074
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~o~^2^)+(0.0797P)^2^+0.97P] where
P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1161
_reflns_number_observed          2063
_reflns_number_total             3076
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            mu1236.cif
_cod_data_source_block           mu1236a
_cod_original_cell_volume        3032.0
_cod_database_code               2005655
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,y,1/2-z
x,1/2-y,1/2+z
1/2-x,1/2+y,z
-x,-y,-z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-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) .0904(1) .0594(1) .1288(1) .036(1)
O(1) .0169(2) .2441(4) .1265(1) .047(1)
O(2) .1641(2) -.1359(4) .1261(1) .047(1)
O(3) .1883(2) -.4176(4) .0958(2) .051(1)
O(4) .1672(2) .2191(4) .0652(1) .042(1)
N(1) .0328(2) -.1201(4) .0850(1) .034(1)
N(2) .1412(2) .1617(4) .2000(2) .039(1)
N(3) .2149(2) .1526(5) .2024(2) .041(1)
C(1) -.0467(2) .2313(5) .1013(2) .035(1)
C(2) -.0939(2) .3847(6) .1036(2) .045(1)
C(3) -.1616(2) .3834(7) .0784(2) .052(1)
C(4) -.1874(2) .2279(7) .0494(2) .052(1)
C(5) -.1441(2) .0749(7) .0466(2) .045(1)
C(6) -.0733(2) .0725(6) .0714(2) .036(1)
C(7) -.0318(2) -.0934(5) .0646(2) .035(1)
C(8) .0704(2) -.2965(6) .0759(2) .039(1)
C(9) .1468(2) -.2831(6) .1007(2) .039(1)
C(10) .2412(3) .2036(6) .2545(2) .047(1)
C(11) .1820(3) .2441(6) .2883(2) .054(1)
C(12) .1208(3) .2189(6) .2532(2) .045(1)
C(13) .0420(3) .2474(8) .2679(2) .068(2)
C(14) .3213(3) .2108(7) .2665(2) .061(1)
H(1) -.0784 .4905 .1228 .054
H(2) -.1909 .4878 .0807 .062
H(3) -.2325(22) .2310(62) .0310(18) .044(12)
H(4) -.1561(23) -.0362(56) .0286(18) .040(12)
H(5) -.0520(21) -.1897(55) .0420(17) .037(11)
H(6) .0742(20) -.3256(59) .0337(19) .039(11)
H(7) .0465(28) -.3921(71) .0981(21) .060(14)
H(8) .2418 .1178 .1736 .050
H(9) .1824 .2814 .3273 .065
H(10) .0125 .2183 .2343 .101
H(11) .0342 .3735 .2788 .101
H(12) .0287 .1685 .2999 .101
H(13) .3475 .1721 .2322 .091
H(14) .3328 .1305 .2986 .091
H(15) .3350 .3346 .2763 .091
H(16) .2181 .1837 .0618 .050
H(17) .1534 .3407 .0515 .050
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) N(1) 94.30(10) yes
O(1) Cu(1) O(2) 176.40(10) yes
N(1) Cu(1) O(2) 82.70(10) yes
O(1) Cu(1) N(2) 95.00(10) yes
N(1) Cu(1) N(2) 155.30(10) yes
O(2) Cu(1) N(2) 88.50(10) yes
O(1) Cu(1) O(4) 93.40(10) yes
N(1) Cu(1) O(4) 109.90(10) yes
O(2) Cu(1) O(4) 85.70(10) yes
N(2) Cu(1) O(4) 92.30(10) yes
C(7) N(1) C(8) 120.8(3) yes
C(7) N(1) Cu(1) 125.6(3) yes
C(8) N(1) Cu(1) 113.6(2) yes
N(3) N(2) Cu(1) 118.4(3) yes
O(3) C(9) O(2) 123.7(4) yes
O(3) C(9) C(8) 118.8(4) yes
C(1) O(1) Cu(1) 126.5(3) no
C(9) O(2) Cu(1) 117.1(3) no
Cu(1) O(4) N(1) 31.50(10) no
C(7) N(1) O(4) 119.5(2) no
C(8) N(1) O(4) 105.4(2) no
Cu(1) N(1) O(4) 38.60(10) no
C(12) N(2) N(3) 104.9(3) no
C(12) N(2) Cu(1) 135.9(3) no
C(10) N(3) N(2) 112.5(4) no
O(1) C(1) C(2) 118.4(4) no
O(1) C(1) C(6) 125.1(4) no
C(2) C(1) C(6) 116.5(4) no
C(5) C(6) C(1) 119.6(4) no
C(5) C(6) C(7) 117.0(4) no
C(1) C(6) C(7) 123.4(3) no
C(4) C(5) C(6) 121.6(4) no
C(5) C(4) C(3) 119.1(4) no
C(2) C(3) C(4) 120.8(4) no
C(3) C(2) C(1) 122.4(4) no
N(1) C(7) C(6) 125.2(4) no
N(1) C(8) C(9) 109.0(3) no
O(2) C(9) C(8) 117.4(4) no
N(3) C(10) C(11) 106.0(4) no
N(3) C(10) C(14) 121.8(4) no
C(11) C(10) C(14) 132.2(4) no
C(10) C(11) C(12) 106.7(4) no
N(2) C(12) C(11) 109.9(4) no
N(2) C(12) C(13) 121.1(4) no
C(11) C(12) C(13) 129.0(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) O(1) 1.900(3) yes
Cu(1) N(1) 1.952(3) yes
Cu(1) O(2) 1.959(3) yes
Cu(1) N(2) 2.014(3) yes
Cu(1) O(4) 2.328(3) yes
O(1) C(1) 1.302(5) yes
O(2) C(9) 1.257(5) yes
O(3) C(9) 1.242(5) yes
N(1) C(7) 1.285(5) yes
N(1) C(8) 1.469(5) yes
N(2) C(12) 1.334(5) yes
N(2) N(3) 1.351(5) yes
N(3) C(10) 1.335(5) yes
C(1) C(2) 1.411(6) no
C(1) C(6) 1.426(5) no
C(6) C(5) 1.414(5) no
C(6) C(7) 1.432(5) no
C(5) C(4) 1.366(7) no
C(4) C(3) 1.391(7) no
C(3) C(2) 1.366(6) no
C(8) C(9) 1.511(5) no
C(10) C(11) 1.362(7) no
C(10) C(14) 1.492(6) no
C(11) C(12) 1.389(6) no
C(12) C(13) 1.495(7) 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(1) Cu(1) N(1) C(7) .9(3) yes
O(2) Cu(1) N(1) C(7) -177.1(3) yes
N(2) Cu(1) N(1) C(7) 112.9(4) yes
O(4) Cu(1) N(1) C(7) -94.3(3) yes
O(1) Cu(1) N(1) C(8) -179.7(3) yes
N(2) Cu(1) N(1) C(8) -67.7(4) yes
O(1) Cu(1) N(1) O(4) 95.20(10) yes
N(2) Cu(1) N(1) O(4) -152.8(3) yes
N(1) Cu(1) N(2) N(3) 105.1(4) yes
N(1) C(8) C(9) O(3) -178.1(4) yes
N(2) N(3) C(10) C(14) -177.8(4) yes
N(3) N(2) C(12) C(13) 179.6(4) yes
