[2-(Dimethylamino)ethanol-κ^2^<i>N</i>,<i>O</i>][2-(dimethylamino)ethanolato-κ^2^<i>N</i>,<i>O</i>]iodidocopper(II)
Buvaylo, Elena A.; Kokozay, Volodymyr N.; Vassilyeva, Olga Yu.; Skelton, Brian W.; Acta Crystallographica Section E 68 (2012) m419–m420; doi:10.1107/S1600536812010215

data_2234155
_publ_section_title
;
 [2-(Dimethylamino)ethanol-\k^2^<i>N</i>,<i>O</i>][2-(dimethylamino)ethanolato-\k^2^<i>N</i>,<i>O</i>]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-\k^2^<i>N</i>,<i>O</i>][2-(dimethylamino)ethanolato-
\k^2^<i>N</i>,<i>O</i>]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
;
<i>AFC6S Diffractometer Control Software</i> (Molecular Structure Corporation,
1998)
;
_computing_data_collection
;
<i>AFC6S Diffractometer Control Software</i> (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       '2\q-\w 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 <i>et al.</i>, 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/[\s^2^(Fo^2^)+(0.0962P)^2^] where P=(Fo^2^+2Fc^2^)/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>2\s(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