#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004187.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_7004187
loop_
_publ_author_name
'Stylianou, Marios'
'Drouza, Chryssoula'
'Viskadourakis, Zacharias'
'Giapintzakis, John'
'Keramidas, Anastasios D.'
_publ_section_title
;
 Synthesis, structure, magnetic properties and aqueous solution
 characterization of p-hydroquinone and phenol iminodiacetate
 copper(ii) complexes
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              6188
_journal_page_last               6204
_journal_paper_doi               10.1039/b803854f
_journal_year                    2008
_chemical_formula_sum            'C8 H8 Cu N O6'
_chemical_formula_weight         277.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.217(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.4039(8)
_cell_length_b                   7.0659(4)
_cell_length_c                   12.9051(8)
_cell_measurement_temperature    100
_cell_volume                     981.93(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.939
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14792
_diffrn_reflns_theta_full        31.26
_diffrn_reflns_theta_max         31.26
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  0.693
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   analytical
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.534
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         3014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0578P)²+0.1538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                2254
_reflns_number_total             3014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803854f.txt
_cod_data_source_block           Cu3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7004187
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
N N 0.32322(15) 0.7908(2) 0.72740(13) 0.0086(3) Uani 1 1 d . . .
O4 O 0.35157(17) 0.51593(18) 0.49946(14) 0.0154(3) Uani 1 1 d . . .
O3 O 0.31269(14) 1.1737(2) 0.72974(12) 0.0135(3) Uani 1 1 d . . .
O2 O 0.42309(14) 0.8022(2) 0.56576(12) 0.0129(3) Uani 1 1 d . . .
C7 C 0.21691(19) 0.8799(3) 0.75091(18) 0.0126(4) Uani 1 1 d . . .
C8 C 0.2360(2) 1.0922(3) 0.76907(17) 0.0144(4) Uani 1 1 d . . .
O5 O 0.17271(17) 1.1707(2) 0.81746(14) 0.0245(4) Uani 1 1 d . . .
C5 C 0.28732(19) 0.6370(3) 0.64423(17) 0.0126(4) Uani 1 1 d . . .
C6 C 0.35935(18) 0.6495(3) 0.56369(16) 0.0122(4) Uani 1 1 d . . .
C4 C 0.41547(19) 0.7126(3) 0.83086(16) 0.0113(4) Uani 1 1 d . . .
C2 C 0.46018(18) 0.8600(3) 0.91892(16) 0.0120(4) Uani 1 1 d . . .
O1 O 0.57488(16) 1.00218(19) 0.81591(13) 0.0119(3) Uani 1 1 d . . .
C1 C 0.5401(2) 1.0036(2) 0.90883(17) 0.0100(4) Uani 1 1 d . . .
C3 C 0.42061(19) 0.8580(3) 1.01066(16) 0.0124(4) Uani 1 1 d . . .
H3 H 0.3674 0.7629 1.0178 0.015 Uiso 1 1 calc R . .
O1W O 0.46276(14) 1.1974(2) 0.59136(12) 0.0152(3) Uani 1 1 d . . .
H7A H 0.202(2) 0.827(3) 0.8109(19) 0.008(6) Uiso 1 1 d . . .
H7B H 0.144(2) 0.873(3) 0.6888(18) 0.009(5) Uiso 1 1 d . . .
H4A H 0.379(2) 0.612(3) 0.8551(17) 0.004(5) Uiso 1 1 d . . .
H5A H 0.292(3) 0.511(3) 0.680(2) 0.006(6) Uiso 1 1 d . . .
H4B H 0.477(3) 0.655(3) 0.812(2) 0.017(6) Uiso 1 1 d . . .
H5B H 0.202(3) 0.640(4) 0.601(2) 0.028(7) Uiso 1 1 d . . .
H1 H 0.610(3) 1.108(4) 0.811(2) 0.028(7) Uiso 1 1 d . . .
Cu Cu 0.39392(2) 0.99873(3) 0.66025(2) 0.00915(10) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 N C5 114.12(16) . . ?
C7 N C4 110.72(15) . . ?
C5 N C4 108.51(15) . . ?
C7 N Cu 104.44(12) . . ?
C5 N Cu 106.12(12) . . ?
C4 N Cu 112.89(12) . . ?
C8 O3 Cu 112.94(13) . . ?
C6 O2 Cu 113.34(12) . . ?
N C7 C8 111.41(16) . . ?
O5 C8 O3 126.0(2) . . ?
O5 C8 C7 116.41(18) . . ?
O3 C8 C7 117.52(17) . . ?
N C5 C6 111.60(16) . . ?
O4 C6 O2 124.30(19) . . ?
O4 C6 C5 118.43(18) . . ?
O2 C6 C5 117.26(17) . . ?
C2 C4 N 112.35(16) . . ?
C1 C2 C3 119.20(18) . . ?
C1 C2 C4 120.13(18) . . ?
C3 C2 C4 120.66(17) . . ?
C1 O1 Cu 108.59(13) . . ?
O1 C1 C3 122.74(17) . 3_677 ?
O1 C1 C2 117.22(17) . . ?
C3 C1 C2 120.02(19) 3_677 . ?
C1 C3 C2 120.78(18) 3_677 . ?
O3 Cu O2 162.38(7) . . ?
O3 Cu O1W 94.41(6) . . ?
O2 Cu O1W 92.89(7) . . ?
O3 Cu N 86.89(7) . . ?
O2 Cu N 85.64(7) . . ?
O1W Cu N 178.48(6) . . ?
O3 Cu O1 90.97(6) . . ?
O2 Cu O1 104.98(6) . . ?
O1W Cu O1 90.59(6) . . ?
N Cu O1 90.16(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N C7 1.484(3) . ?
N C5 1.487(2) . ?
N C4 1.507(2) . ?
N Cu 2.0043(16) . ?
O4 C6 1.240(2) . ?
O3 C8 1.283(3) . ?
O3 Cu 1.9337(14) . ?
O2 C6 1.296(2) . ?
O2 Cu 1.9479(14) . ?
C7 C8 1.523(3) . ?
C8 O5 1.231(3) . ?
C5 C6 1.525(3) . ?
C4 C2 1.502(3) . ?
C2 C1 1.398(3) . ?
C2 C3 1.399(3) . ?
O1 C1 1.381(3) . ?
O1 Cu 2.3592(17) . ?
C1 C3 1.389(3) 3_677 ?
C3 C1 1.389(3) 3_677 ?
O1W Cu 1.9585(14) . ?
