#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/77/2207740.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_2207740
loop_
_publ_author_name
'Maroszová, Jaroslava'
'Stachová, Petra'
'Vasková, Zuzana'
'Valigura, Dušan'
'Koman, Marian'
_publ_section_title
;(3,5-Dinitrobenzoato-κO)bis[(2-pyridyl)methanol-κ²N,O]copper(II)
 3,5-dinitrobenzoate
;
_journal_coeditor_code           CI6702
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m109
_journal_page_last               m110
_journal_paper_doi               10.1107/S1600536805041310
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Cu (C7 H3 N2 O6) (C6 H7 N O)2] (C7 H3 N2 O6)'
_chemical_formula_moiety         'C19 H17 Cu N4 O8 + , C7 H3 N2 O6 -'
_chemical_formula_sum            'C26 H20 Cu N6 O14'
_chemical_formula_weight         704.02
_chemical_name_systematic
;
(3,5-Dinitrobenzoato-κ²O,O')bis[(2-pyridyl)methanol-κ²N,O]copper(II)
3,5-dinitrobenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                95.290(10)
_cell_angle_beta                 108.680(10)
_cell_angle_gamma                91.800(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8700(10)
_cell_length_b                   12.1810(10)
_cell_length_c                   12.7320(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      4.2
_cell_volume                     1440.9(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       φ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7697
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  3
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.777
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1990)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             718
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.629
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6556
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0601P)²+0.292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                5266
_reflns_number_total             6556
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci6702.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2207740
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu1 0.24345(3) 0.20701(2) 0.07794(2) 0.03324(9) Uani d . 1 Cu
O1 0.35754(18) 0.19589(14) 0.23424(12) 0.0414(4) Uani d . 1 O
O2 0.1409(2) 0.1750(2) 0.24923(16) 0.0662(6) Uani d . 1 O
O3 0.2916(3) 0.0366(3) 0.7348(2) 0.0919(9) Uani d . 1 O
O4 0.1022(2) 0.0602(2) 0.60108(18) 0.0700(6) Uani d . 1 O
O5 0.7777(2) 0.1572(2) 0.5571(2) 0.0748(7) Uani d . 1 O
O6 0.7535(2) 0.1458(2) 0.71725(17) 0.0717(6) Uani d . 1 O
O7 0.3371(3) 0.3479(2) -0.17568(17) 0.0740(7) Uani d . 1 O
O8 0.1061(2) 0.28979(18) -0.22585(15) 0.0577(5) Uani d . 1 O
O9 0.3235(3) 0.5979(2) -0.5875(2) 0.0910(9) Uani d . 1 O
O10 0.4646(3) 0.59000(19) -0.4202(2) 0.0742(7) Uani d . 1 O
O11A -0.1383(10) 0.2283(8) -0.6324(9) 0.079(3) Uani d P 0.5 O
O11B -0.1840(10) 0.2716(8) -0.6236(9) 0.079(3) Uani d P 0.5 O
O12 -0.1152(2) 0.3650(2) -0.7290(2) 0.0682(6) Uani d . 1 O
O31 0.08534(17) 0.18756(13) -0.06853(12) 0.0380(3) Uani d . 1 O
O41 0.42129(19) 0.29544(14) 0.03027(13) 0.0438(4) Uani d . 1 O
N1 0.2311(2) 0.0616(2) 0.64227(18) 0.0496(5) Uani d . 1 N
N2 0.7052(2) 0.14946(18) 0.61728(17) 0.0457(5) Uani d . 1 N
N3 0.3560(3) 0.5606(2) -0.4977(2) 0.0599(6) Uani d . 1 N
N4 -0.0882(3) 0.3228(2) -0.6427(2) 0.0580(6) Uani d . 1 N
N5 0.2700(2) 0.05234(15) 0.03196(14) 0.0331(4) Uani d . 1 N
N6 0.2107(2) 0.36586(16) 0.10705(15) 0.0399(4) Uani d . 1 N
C11 0.2717(3) 0.17695(19) 0.28778(17) 0.0385(5) Uani d . 1 C
C12 0.3406(2) 0.15251(17) 0.40698(17) 0.0332(4) Uani d . 1 C
C13 0.2550(2) 0.11972(18) 0.46765(18) 0.0352(5) Uani d . 1 C
H13 0.1558 0.1119 0.4355 0.05 Uiso d R 1 H
C14 0.3197(2) 0.09860(19) 0.57692(18) 0.0362(5) Uani d . 1 C
C15 0.4665(3) 0.10997(18) 0.62806(18) 0.0372(5) Uani d . 1 C
H15 0.5083 0.0972 0.7021 0.05 Uiso d R 1 H
C16 0.5475(2) 0.14104(18) 0.56520(18) 0.0348(5) Uani d . 1 C
C17 0.4891(2) 0.16214(17) 0.45530(17) 0.0337(4) Uani d . 1 C
H17 0.5475 0.1825 0.4148 0.05 Uiso d R 1 H
C21 0.2137(3) 0.3307(2) -0.2428(2) 0.0435(6) Uani d . 1 C
C22 0.1871(3) 0.36606(19) -0.3591(2) 0.0403(5) Uani d . 1 C
C23 0.2849(3) 0.4393(2) -0.3773(2) 0.0437(5) Uani d . 1 C
H23 0.3689 0.464 -0.3200 0.05 Uiso d R 1 H
C24 0.2565(3) 0.4758(2) -0.4816(2) 0.0445(6) Uani d . 1 C
C25 0.1353(3) 0.4388(2) -0.5702(2) 0.0450(6) Uani d . 1 C
H25 0.1173 0.4638 -0.6399 0.05 Uiso d R 1 H
C26 0.0430(3) 0.3635(2) -0.5497(2) 0.0418(5) Uani d . 1 C
C27 0.0637(3) 0.3273(2) -0.4458(2) 0.0416(5) Uani d . 1 C
H27 -0.0031 0.2782 -0.4344 0.05 Uiso d R 1 H
C31 0.0528(2) 0.07582(19) -0.11763(18) 0.0383(5) Uani d . 1 C
H311 0.0412 0.072 -0.1965 0.05 Uiso d R 1 H
H312 -0.0367 0.0487 -0.1101 0.05 Uiso d R 1 H
C32 0.1708(2) 0.00433(19) -0.06115(17) 0.0336(4) Uani d . 1 C
C33 0.1782(3) -0.1036(2) -0.1014(2) 0.0469(6) Uani d . 1 C
H33 0.1076 -0.1365 -0.1652 0.05 Uiso d R 1 H
C34 0.2923(3) -0.1623(2) -0.0454(2) 0.0522(6) Uani d . 1 C
H34 0.2999 -0.2349 -0.0717 0.05 Uiso d R 1 H
C35 0.3950(3) -0.1123(2) 0.0503(2) 0.0485(6) Uani d . 1 C
H35 0.4722 -0.1504 0.0892 0.05 Uiso d R 1 H
C36 0.3804(3) -0.0050(2) 0.08645(19) 0.0413(5) Uani d . 1 C
H36 0.4487 0.029 0.1509 0.05 Uiso d R 1 H
C41 0.4531(3) 0.3936(2) 0.1051(2) 0.0520(6) Uani d . 1 C
H411 0.5045 0.448 0.0785 0.05 Uiso d R 1 H
H412 0.5145 0.3776 0.1777 0.05 Uiso d R 1 H
C42 0.0882(3) 0.4004(2) 0.1186(2) 0.0511(6) Uani d . 1 C
H42 0.0139 0.3484 0.1117 0.05 Uiso d R 1 H
C43 0.0686(4) 0.5103(3) 0.1400(2) 0.0648(9) Uani d . 1 C
H43 -0.017 0.5322 0.1485 0.05 Uiso d R 1 H
C44 0.1769(4) 0.5870(3) 0.1492(3) 0.0708(10) Uani d . 1 C
H44 0.165 0.6618 0.1628 0.05 Uiso d R 1 H
C45 0.3034(4) 0.5526(2) 0.1374(2) 0.0639(8) Uani d . 1 C
H45 0.3782 0.6039 0.1439 0.05 Uiso d R 1 H
C46 0.3182(3) 0.4400(2) 0.11589(19) 0.0471(6) Uani d . 1 C
H31 0.0951 0.2276 -0.119 0.05 Uiso d . 1 H
H41 0.388 0.3175 -0.0407 0.05 Uiso d . 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 N5 92.43(7) y
O1 Cu1 N6 93.46(7) y
N5 Cu1 N6 173.81(7) y
O1 Cu1 O31 162.24(7) y
N5 Cu1 O31 81.75(7) y
N6 Cu1 O31 93.16(7) y
O1 Cu1 O41 96.50(7) y
N5 Cu1 O41 99.99(7) y
N6 Cu1 O41 77.45(8) y
O31 Cu1 O41 101.02(6) y
C11 O1 Cu1 108.20(10) ?
O11B O11A N4 68.8(2) ?
O11A O11B N4 77.3(2) ?
C31 O31 Cu1 114.2(2) ?
C31 O31 H31 108 ?
Cu1 O31 H31 116.1 ?
C41 O41 Cu1 102.1(2) ?
C41 O41 H41 106.2 ?
Cu1 O41 H41 112.2 ?
O3 N1 O4 123.9(2) ?
O3 N1 C14 118.0(2) ?
O4 N1 C14 118.0(2) ?
O5 N2 O6 124.2(2) ?
O5 N2 C16 118.0(2) ?
O6 N2 C16 117.8(2) ?
O9 N3 O10 124.0(3) ?
O9 N3 C24 117.9(3) ?
O10 N3 C24 118.1(2) ?
O12 N4 O11B 118.9(5) ?
O12 N4 O11A 125.3(5) ?
O12 N4 C26 118.5(2) ?
O11B N4 C26 119.6(5) ?
O11A N4 C26 113.4(5) ?
C32 N5 C36 119.6(2) ?
C32 N5 Cu1 116.1(2) ?
C36 N5 Cu1 124.3(2) ?
C42 N6 C46 119.7(2) ?
C42 N6 Cu1 123.0(2) ?
C46 N6 Cu1 117.3(2) ?
O2 C11 O1 125.0(2) ?
O2 C11 C12 119.2(2) ?
O1 C11 C12 115.8(2) ?
C13 C12 C17 120.2(2) ?
C13 C12 C11 119.6(2) ?
C17 C12 C11 120.2(2) ?
C14 C13 C12 118.8(2) ?
C14 C13 H13 120.5 ?
C12 C13 H13 120.6 ?
C15 C14 C13 122.4(2) ?
C15 C14 N1 117.8(2) ?
C13 C14 N1 119.8(2) ?
C16 C15 C14 117.1(2) ?
C16 C15 H15 121.4 ?
C14 C15 H15 121.4 ?
C15 C16 C17 123.1(2) ?
C15 C16 N2 117.8(2) ?
C17 C16 N2 119.0(2) ?
C16 C17 C12 118.3(2) ?
C16 C17 H17 120.8 ?
C12 C17 H17 120.8 ?
C23 C22 C27 120.1(2) ?
C23 C22 C21 119.5(2) ?
C27 C22 C21 120.4(2) ?
C22 C23 C24 119.3(2) ?
C22 C23 H23 120.4 ?
C24 C23 H23 120.3 ?
C25 C24 C23 122.4(2) ?
C25 C24 N3 118.7(2) ?
C23 C24 N3 118.8(2) ?
C26 C25 C24 116.5(2) ?
C26 C25 H25 121.8 ?
C24 C25 H25 121.7 ?
C25 C26 C27 123.4(2) ?
C25 C26 N4 117.8(2) ?
C27 C26 N4 118.7(2) ?
C26 C27 C22 118.3(2) ?
C26 C27 H27 121 ?
C22 C27 H27 120.8 ?
O31 C31 C32 110.4(2) ?
O31 C31 H311 109.8 ?
C32 C31 H311 109.7 ?
O31 C31 H312 109.4 ?
C32 C31 H312 109.5 ?
H311 C31 H312 108.1 ?
N5 C32 C33 121.3(2) ?
N5 C32 C31 115.7(2) ?
C33 C32 C31 123.0(2) ?
C32 C33 C34 119.0(2) ?
C32 C33 H33 120.5 ?
C34 C33 H33 120.5 ?
C33 C34 C35 119.5(2) ?
C33 C34 H34 120.3 ?
C35 C34 H34 120.1 ?
C36 C35 C34 118.4(2) ?
C36 C35 H35 120.7 ?
C34 C35 H35 120.8 ?
N5 C36 C35 122.1(2) ?
N5 C36 H36 119 ?
C35 C36 H36 118.9 ?
O41 C41 C46 110.9(2) ?
O41 C41 H411 109.6 ?
C46 C41 H411 109.5 ?
O41 C41 H412 109.3 ?
C46 C41 H412 109.5 ?
H411 C41 H412 108 ?
N6 C42 C43 122.1(3) ?
N6 C42 H42 119.1 ?
C43 C42 H42 118.9 ?
C44 C43 C42 119.1(3) ?
C44 C43 H43 120.4 ?
C42 C43 H43 120.5 ?
C43 C44 C45 119.4(3) ?
C43 C44 H44 120.2 ?
C45 C44 H44 120.3 ?
C44 C45 C46 119.3(3) ?
C44 C45 H45 120.4 ?
C46 C45 H45 120.3 ?
N6 C46 C45 120.4(3) ?
N6 C46 C41 116.0(2) ?
C45 C46 C41 123.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 O1 1.967(2) y
Cu1 N5 1.972(2) y
Cu1 N6 1.993(2) y
Cu1 O31 2.000(2) y
Cu1 O41 2.301(2) y
O1 C11 1.274(3) y
O2 C11 1.224(3) y
O3 N1 1.210(3) ?
O4 N1 1.210(3) ?
O5 N2 1.212(3) ?
O6 N2 1.214(3) ?
O9 N3 1.219(3) ?
O10 N3 1.219(3) ?
O11A N4 1.2730(10) ?
O11B N4 1.2170(10) ?
O12 N4 1.212(3) ?
O31 C31 1.426(3) ?
O31 H31 0.87 ?
O41 C41 1.418(3) ?
O41 H41 0.92 ?
N1 C14 1.474(3) ?
N2 C16 1.479(3) ?
N3 C24 1.475(3) ?
N4 C26 1.482(3) ?
N5 C32 1.341(3) ?
N5 C36 1.345(3) ?
N6 C42 1.339(3) ?
N6 C46 1.341(3) ?
C11 C12 1.513(3) ?
C12 C13 1.387(3) ?
C12 C17 1.392(3) ?
C13 C14 1.384(3) ?
C13 H13 0.93 ?
C14 C15 1.381(3) ?
C15 C16 1.368(3) ?
C15 H15 0.93 ?
C16 C17 1.384(3) ?
C17 H17 0.93 ?
C21 C22 1.524(3) ?
C22 C23 1.381(4) ?
C22 C27 1.390(3) ?
C23 C24 1.386(3) ?
C23 H23 0.93 ?
C24 C25 1.383(4) ?
C25 C26 1.372(4) ?
C25 H25 0.93 ?
C26 C27 1.387(3) ?
C27 H27 0.93 ?
C31 C32 1.508(3) ?
C31 H311 0.97 ?
C31 H312 0.97 ?
C32 C33 1.380(3) ?
C33 C34 1.384(4) ?
C33 H33 0.93 ?
C34 C35 1.385(4) ?
C34 H34 0.93 ?
C35 C36 1.373(4) ?
C35 H35 0.93 ?
C36 H36 0.93 ?
C41 C46 1.504(4) ?
C41 H411 0.97 ?
C41 H412 0.97 ?
C42 C43 1.373(4) ?
C42 H42 0.93 ?
C43 C44 1.367(5) ?
C43 H43 0.93 ?
C44 C45 1.377(5) ?
C44 H44 0.93 ?
C45 C46 1.395(4) ?
C45 H45 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O31 H31 O8 0.87 1.65 2.512(2) 173
O41 H41 O7 0.93 1.71 2.631(3) 174
