#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/41/2234155.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_2234155
loop_
_publ_author_name
'Buvaylo, Elena A.'
'Kokozay, Volodymyr N.'
'Vassilyeva, Olga Yu.'
'Skelton, Brian W.'
_publ_section_title
;
 [2-(Dimethylamino)ethanol-κ²N,O][2-(dimethylamino)ethanolato-κ²N,O]iodidocopper(II)
;
_journal_coeditor_code           DS2178
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m419
_journal_page_last               m420
_journal_paper_doi               10.1107/S1600536812010215
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cu (C4 H10 N O) I (C4 H11 N O)]'
_chemical_formula_moiety         'C8 H21 Cu1 I1 N2 O2'
_chemical_formula_sum            'C8 H21 Cu I N2 O2'
_chemical_formula_weight         367.71
_chemical_name_systematic
;
[2-(Dimethylamino)ethanol-κ²N,O][2-(dimethylamino)ethanolato-
κ²N,O]iodidocopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 106.847(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6900(10)
_cell_length_b                   15.2410(10)
_cell_length_c                   11.1160(10)
_cell_measurement_reflns_used    6
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      11.94
_cell_measurement_theta_min      10.85
_cell_volume                     1409.1(2)
_computing_cell_refinement
;
AFC6S Diffractometer Control Software (Molecular Structure Corporation,
1998)
;
_computing_data_collection
;
AFC6S Diffractometer Control Software (Molecular Structure Corporation,
1998)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation & Rigaku, 2000)
;
_computing_molecular_graphics    'Johnson (1976)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC-6S'
_diffrn_measurement_method       '2θ-ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2642
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.724
_exptl_absorpt_correction_T_max  .47
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)
;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.801
_refine_diff_density_min         -0.834
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1935
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0962P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.2037
_reflns_number_gt                1003
_reflns_number_total             2471
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ds2178.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2234155
_cod_database_fobs_code          2234155
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_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_symmetry_multiplicity
I I1 0.64794(15) 0.39539(8) 0.25072(11) 0.0679(5) Uani d . 1 1
Cu Cu1 0.4723(2) 0.26167(12) 0.34694(15) 0.0456(6) Uani d . 1 1
O O1 0.5633(10) 0.2803(6) 0.5351(8) 0.044(2) Uani d . 1 1
O O2 0.3381(11) 0.2106(6) 0.1834(8) 0.038(2) Uani d . 1 1
H H2O 0.2428 0.2147 0.1437 0.08(6) Uiso calc R 1 1
N N1 0.2813(13) 0.3302(7) 0.3748(9) 0.038(3) Uani d . 1 1
N N2 0.6101(12) 0.1521(7) 0.3455(9) 0.033(3) Uani d . 1 1
C C1 0.4697(16) 0.3364(10) 0.5848(13) 0.050(4) Uani d . 1 1
H H1A 0.5391 0.3755 0.6457 0.06 Uiso calc R 1 1
H H1B 0.4074 0.3021 0.6276 0.06 Uiso calc R 1 1
C C2 0.3579(18) 0.3894(9) 0.4808(13) 0.048(4) Uani d . 1 1
H H2A 0.2761 0.4173 0.5113 0.057 Uiso calc R 1 1
H H2B 0.4178 0.4349 0.453 0.057 Uiso calc R 1 1
C C3 0.1879(19) 0.3814(10) 0.2666(13) 0.061(5) Uani d . 1 1
H H3A 0.0986 0.4086 0.2864 0.092 Uiso calc R 1 1
H H3B 0.1488 0.3434 0.1954 0.092 Uiso calc R 1 1
H H3C 0.2551 0.4259 0.247 0.092 Uiso calc R 1 1
C C4 0.1717(17) 0.2652(10) 0.4069(14) 0.052(4) Uani d . 1 1
H H4A 0.0854 0.2955 0.427 0.079 Uiso calc R 1 1
H H4B 0.2304 0.2311 0.4781 0.079 Uiso calc R 1 1
H H4C 0.1284 0.2271 0.3365 0.079 Uiso calc R 1 1
C C5 0.4044(16) 0.1367(9) 0.1424(13) 0.046(4) Uani d . 1 1
H H5A 0.3869 0.1398 0.0523 0.055 Uiso calc R 1 1
H H5B 0.3528 0.0839 0.1607 0.055 Uiso calc R 1 1
C C6 0.5814(15) 0.1335(9) 0.2087(11) 0.038(3) Uani d . 1 1
H H6A 0.6234 0.0759 0.198 0.045 Uiso calc R 1 1
H H6B 0.637 0.1766 0.1725 0.045 Uiso calc R 1 1
C C7 0.7829(17) 0.1630(11) 0.4054(13) 0.059(5) Uani d . 1 1
H H7A 0.8063 0.1534 0.4942 0.089 Uiso calc R 1 1
H H7B 0.8144 0.2215 0.3905 0.089 Uiso calc R 1 1
H H7C 0.8413 0.1214 0.3707 0.089 Uiso calc R 1 1
C C8 0.5534(19) 0.0790(9) 0.4089(13) 0.054(4) Uani d . 1 1
H H8A 0.5948 0.0246 0.3877 0.08 Uiso calc R 1 1
H H8B 0.4381 0.0775 0.382 0.08 Uiso calc R 1 1
H H8C 0.5906 0.0876 0.4982 0.08 Uiso calc R 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
I1 0.0801(9) 0.0630(7) 0.0579(7) -0.0279(7) 0.0159(6) 0.0090(6)
Cu1 0.0337(9) 0.0659(13) 0.0304(9) 0.0154(9) -0.0015(7) -0.0125(9)
O1 0.040(5) 0.057(6) 0.032(5) 0.016(5) 0.006(4) -0.003(5)
O2 0.030(6) 0.046(6) 0.034(5) -0.003(4) 0.004(4) -0.012(5)
N1 0.042(7) 0.047(7) 0.021(6) 0.013(5) 0.005(5) -0.001(5)
N2 0.033(6) 0.045(7) 0.020(5) -0.010(5) 0.005(5) -0.001(5)
C1 0.038(9) 0.063(11) 0.046(9) 0.004(8) 0.005(7) -0.006(8)
C2 0.050(9) 0.046(9) 0.045(8) 0.003(8) 0.010(7) -0.015(8)
C3 0.073(12) 0.062(11) 0.037(8) 0.027(9) -0.001(8) -0.001(8)
C4 0.048(9) 0.070(11) 0.053(9) -0.019(8) 0.035(8) -0.008(8)
C5 0.053(9) 0.048(9) 0.032(8) 0.011(7) 0.007(7) 0.005(7)
C6 0.038(8) 0.045(9) 0.030(7) 0.011(7) 0.011(6) 0.014(6)
C7 0.059(10) 0.071(12) 0.042(9) 0.033(9) 0.008(8) -0.009(9)
C8 0.081(12) 0.043(9) 0.034(8) 0.000(8) 0.013(8) 0.011(7)
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 0 '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'
I I -0.4742 1.8119 '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 0.006 '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
O1 Cu1 N2 93.9(4)
O1 Cu1 N1 82.2(4)
N2 Cu1 N1 155.4(4)
O1 Cu1 I1 101.0(3)
N2 Cu1 I1 101.3(3)
N1 Cu1 I1 103.3(3)
I1 Cu1 O2 99.6(3)
O1 Cu1 O2 159.5(4)
O2 Cu1 N1 92.9(4)
O2 Cu1 N2 82.3(4)
C1 O1 Cu1 113.3(7)
C5 O2 H2O 109.5
C3 N1 C2 110.0(11)
C3 N1 C4 108.1(11)
C2 N1 C4 112.7(11)
C3 N1 Cu1 115.2(9)
C2 N1 Cu1 103.5(8)
C4 N1 Cu1 107.4(8)
C7 N2 C8 108.0(11)
C7 N2 C6 109.3(10)
C8 N2 C6 111.3(10)
C7 N2 Cu1 115.2(9)
C8 N2 Cu1 109.4(8)
C6 N2 Cu1 103.6(7)
O1 C1 C2 110.1(11)
O1 C1 H1A 109.6
C2 C1 H1A 109.6
O1 C1 H1B 109.6
C2 C1 H1B 109.6
H1A C1 H1B 108.2
N1 C2 C1 108.9(11)
N1 C2 H2A 109.9
C1 C2 H2A 109.9
N1 C2 H2B 109.9
C1 C2 H2B 109.9
H2A C2 H2B 108.3
N1 C3 H3A 109.5
N1 C3 H3B 109.5
H3A C3 H3B 109.5
N1 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
N1 C4 H4A 109.5
N1 C4 H4B 109.5
H4A C4 H4B 109.5
N1 C4 H4C 109.5
H4A C4 H4C 109.5
H4B C4 H4C 109.5
O2 C5 C6 109.0(11)
O2 C5 H5A 109.9
C6 C5 H5A 109.9
O2 C5 H5B 109.9
C6 C5 H5B 109.9
H5A C5 H5B 108.3
N2 C6 C5 109.7(10)
N2 C6 H6A 109.7
C5 C6 H6A 109.7
N2 C6 H6B 109.7
C5 C6 H6B 109.7
H6A C6 H6B 108.2
N2 C7 H7A 109.5
N2 C7 H7B 109.5
H7A C7 H7B 109.5
N2 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 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_publ_flag
I1 Cu1 2.928(2) y
Cu1 O1 2.030(9) y
Cu1 N2 2.058(11) y
Cu1 N1 2.059(10) y
Cu1 O2 2.010(8) y
O1 C1 1.399(16) ?
O2 C5 1.400(16) ?
O2 H2O 0.82 ?
N1 C3 1.466(15) ?
N1 C2 1.481(16) ?
N1 C4 1.488(16) ?
N2 C7 1.465(16) ?
N2 C8 1.476(17) ?
N2 C6 1.495(15) ?
C1 C2 1.512(19) ?
C1 H1A 0.97 ?
C1 H1B 0.97 ?
C2 H2A 0.97 ?
C2 H2B 0.97 ?
C3 H3A 0.96 ?
C3 H3B 0.96 ?
C3 H3C 0.96 ?
C4 H4A 0.96 ?
C4 H4B 0.96 ?
C4 H4C 0.96 ?
C5 C6 1.502(17) ?
C5 H5A 0.97 ?
C5 H5B 0.97 ?
C6 H6A 0.97 ?
C6 H6B 0.97 ?
C7 H7A 0.96 ?
C7 H7B 0.96 ?
C7 H7C 0.96 ?
C8 H8A 0.96 ?
C8 H8B 0.96 ?
C8 H8C 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2O O1 4_565 0.82 1.68 2.482(12) 167.3
