#------------------------------------------------------------------------------
#$Date: 2015-09-23 09:17:04 +0300 (Wed, 23 Sep 2015) $
#$Revision: 158249 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/22/7222274.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7222274
loop_
_publ_author_name
'Baruah, Jubaraj Bikash'
'Tarai, Arup'
_publ_section_title
;
 Study on divalent copper, nickel and zinc model complexes for fluoride
 ions detection
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA18559A
_journal_year                    2015
_chemical_formula_moiety         'C14 H12 Cu N2 O6, 2(C3 H7 N O)'
_chemical_formula_sum            'C20 H26 Cu N4 O8'
_chemical_formula_weight         514.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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           SHELXL-97
_audit_update_record
;
2015-06-22 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                91.394(5)
_cell_angle_beta                 102.247(5)
_cell_angle_gamma                101.071(5)
_cell_formula_units_Z            1
_cell_length_a                   6.1974(7)
_cell_length_b                   7.3044(9)
_cell_length_c                   13.1416(16)
_cell_measurement_temperature    296(2)
_cell_volume                     569.23(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2613
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.013
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-Scan
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             267
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                1279
_reflns_number_total             2040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra18559a2.cif
_cod_data_source_block           complex-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'multi-Scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_database_code               7222274
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.0000 0.0000 0.0000 0.0364(4) Uani 1 2 d S
O2 O 0.8191(5) -0.3947(4) -0.0033(2) 0.0493(9) Uani 1 1 d .
H2 H 0.9192 -0.3829 -0.0361 0.074 Uiso 1 1 calc R
O3 O 0.4233(6) 0.3931(5) 0.2698(3) 0.0633(10) Uani 1 1 d .
H3 H 0.3339 0.3577 0.3067 0.095 Uiso 1 1 calc R
O1 O 0.8842(4) 0.1642(4) 0.0782(2) 0.0401(8) Uani 1 1 d .
N1 N 0.8032(5) -0.2193(4) 0.0348(2) 0.0355(9) Uani 1 1 d .
C1 C 0.6413(6) -0.2209(6) 0.0833(3) 0.0385(13) Uani 1 1 d .
H1A H 0.5497 -0.3359 0.0878 0.046 Uiso 1 1 calc R
C2 C 0.5931(6) -0.0604(5) 0.1303(3) 0.0329(12) Uani 1 1 d .
C3 C 0.4131(6) -0.0845(7) 0.1811(3) 0.0443(14) Uani 1 1 d .
H3A H 0.3322 -0.2048 0.1838 0.053 Uiso 1 1 calc R
C4 C 0.3519(7) 0.0611(7) 0.2266(3) 0.0465(13) Uani 1 1 d .
H4 H 0.2299 0.0401 0.2585 0.056 Uiso 1 1 calc R
C5 C 0.4742(7) 0.2427(7) 0.2249(3) 0.0419(13) Uani 1 1 d .
C6 C 0.6511(6) 0.2726(6) 0.1750(3) 0.0402(13) Uani 1 1 d .
H6 H 0.7301 0.3940 0.1735 0.048 Uiso 1 1 calc R
C7 C 0.7143(6) 0.1268(6) 0.1271(3) 0.0356(13) Uani 1 1 d .
O4 O -0.1981(9) 0.7079(7) 0.5789(4) 0.1056(15) Uani 1 1 d .
N2 N 0.0331(6) 0.7482(5) 0.4690(3) 0.0569(12) Uani 1 1 d .
C10 C -0.0169(12) 0.7304(9) 0.5618(5) 0.088(2) Uani 1 1 d .
H10 H 0.1029 0.7363 0.6188 0.106 Uiso 1 1 calc R
C9 C -0.1234(11) 0.7489(9) 0.3746(4) 0.110(3) Uani 1 1 d .
H9A H -0.2732 0.7053 0.3846 0.165 Uiso 1 1 calc R
H9B H -0.0942 0.6682 0.3226 0.165 Uiso 1 1 calc R
H9C H -0.1096 0.8738 0.3520 0.165 Uiso 1 1 calc R
C8 C 0.2700(10) 0.7821(10) 0.4665(6) 0.117(3) Uani 1 1 d .
H8A H 0.3116 0.9014 0.4393 0.176 Uiso 1 1 calc R
H8B H 0.2970 0.6857 0.4227 0.176 Uiso 1 1 calc R
H8C H 0.3586 0.7816 0.5359 0.176 Uiso 1 1 calc R
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'
Cu Cu 0.3201 1.2651 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Cu1 O1 180.0 2_755 .
O1 Cu1 N1 87.60(13) 2_755 .
O1 Cu1 N1 92.40(13) . .
O1 Cu1 N1 92.40(13) 2_755 2_755
O1 Cu1 N1 87.60(13) . 2_755
N1 Cu1 N1 180.0 . 2_755
N1 O2 H2 109.5 . .
C5 O3 H3 109.5 . .
C7 O1 Cu1 129.5(3) . .
C1 N1 O2 114.5(3) . .
C1 N1 Cu1 126.8(3) . .
O2 N1 Cu1 118.4(2) . .
N1 C1 C2 125.1(3) . .
N1 C1 H1A 117.5 . .
C2 C1 H1A 117.5 . .
C3 C2 C1 118.5(4) . .
C3 C2 C7 117.4(4) . .
C1 C2 C7 124.0(4) . .
C4 C3 C2 122.7(4) . .
C4 C3 H3A 118.7 . .
C2 C3 H3A 118.7 . .
C3 C4 C5 119.4(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
O3 C5 C6 118.0(4) . .
O3 C5 C4 122.2(4) . .
C6 C5 C4 119.7(5) . .
C5 C6 C7 121.8(4) . .
C5 C6 H6 119.1 . .
C7 C6 H6 119.1 . .
O1 C7 C6 119.3(3) . .
O1 C7 C2 121.8(4) . .
C6 C7 C2 118.9(4) . .
C10 N2 C9 125.2(5) . .
C10 N2 C8 116.8(5) . .
C9 N2 C8 117.8(5) . .
O4 C10 N2 126.2(6) . .
O4 C10 H10 116.9 . .
N2 C10 H10 116.9 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.895(3) 2_755
Cu1 O1 1.895(3) .
Cu1 N1 1.945(3) .
Cu1 N1 1.945(3) 2_755
O2 N1 1.393(4) .
O2 H2 0.8200 .
O3 C5 1.355(5) .
O3 H3 0.8200 .
O1 C7 1.335(4) .
N1 C1 1.296(5) .
C1 C2 1.422(6) .
C1 H1A 0.9300 .
C2 C3 1.402(6) .
C2 C7 1.435(5) .
C3 C4 1.361(6) .
C3 H3A 0.9300 .
C4 C5 1.398(6) .
C4 H4 0.9300 .
C5 C6 1.378(6) .
C6 C7 1.384(6) .
C6 H6 0.9300 .
O4 C10 1.173(8) .
N2 C10 1.323(8) .
N2 C9 1.404(6) .
N2 C8 1.449(7) .
C10 H10 0.9300 .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
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_site_symmetry_1
O1 Cu1 O1 C7 -90(12) 2_755
N1 Cu1 O1 C7 -5.4(3) .
N1 Cu1 O1 C7 174.6(3) 2_755
O1 Cu1 N1 C1 -172.5(3) 2_755
O1 Cu1 N1 C1 7.5(3) .
N1 Cu1 N1 C1 -49(4) 2_755
O1 Cu1 N1 O2 1.2(2) 2_755
O1 Cu1 N1 O2 -178.8(2) .
N1 Cu1 N1 O2 125(3) 2_755
O2 N1 C1 C2 179.0(3) .
Cu1 N1 C1 C2 -7.1(5) .
N1 C1 C2 C3 -179.5(3) .
N1 C1 C2 C7 2.1(5) .
C1 C2 C3 C4 -178.8(3) .
C7 C2 C3 C4 -0.2(5) .
C2 C3 C4 C5 -1.1(6) .
C3 C4 C5 O3 -179.2(4) .
C3 C4 C5 C6 1.7(5) .
O3 C5 C6 C7 180.0(3) .
C4 C5 C6 C7 -0.9(6) .
Cu1 O1 C7 C6 -176.4(2) .
Cu1 O1 C7 C2 2.7(5) .
C5 C6 C7 O1 178.7(3) .
C5 C6 C7 C2 -0.5(5) .
C3 C2 C7 O1 -178.2(3) .
C1 C2 C7 O1 0.3(5) .
C3 C2 C7 C6 1.0(5) .
C1 C2 C7 C6 179.5(3) .
C9 N2 C10 O4 2.1(11) .
C8 N2 C10 O4 177.7(7) .
