#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/50/2215026.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_2215026
loop_
_publ_author_name
'Dehghanpour, Saeed'
'Rominger, Frank'
'Ng, Seik Weng'
_publ_section_title
;Di-μ-iodido-bis[(N-morpholino-2-pyridylmethanimine-κ²N,N')copper(I)]
 acetonitrile solvate
;
_journal_coeditor_code           BT2476
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2377
_journal_page_last               m2377
_journal_paper_doi               10.1107/S1600536807039670
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cu2 I2 (C10 H13 N3 O)2], C2 H3 N'
_chemical_formula_moiety         'C20 H26 Cu2 I2 N6 O2, C2 H3 N'
_chemical_formula_sum            'C22 H29 Cu2 I2 N7 O2'
_chemical_formula_weight         804.40
_chemical_name_systematic
;
Di-μ-iodido-bis[(N-morpholino-2-pyridylmethanimine-κ²N,N')copper(I)]
acetonitrile solvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 95.3290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0206(2)
_cell_length_b                   10.28200(10)
_cell_length_c                   17.20860(10)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     2822.41(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13511
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.726
_exptl_absorpt_correction_T_max  0.8356
_exptl_absorpt_correction_T_min  0.4683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Polyhedron
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.010
_refine_diff_density_min         -1.031
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+6.1582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                2897
_reflns_number_total             3247
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt2476.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2215026
_cod_database_fobs_code          2215026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu Cu1 0.55574(2) 0.41824(4) 0.48182(2) 0.03299(11) Uani d . 1
I I1 0.600440(12) 0.60525(2) 0.576912(13) 0.03845(9) Uani d . 1
O O1 0.69807(18) 0.6939(3) 0.24161(16) 0.0525(7) Uani d . 1
N N1 0.59867(15) 0.2310(2) 0.50200(15) 0.0302(5) Uani d . 1
N N2 0.64685(15) 0.4059(2) 0.39882(14) 0.0274(5) Uani d . 1
N N3 0.67489(16) 0.5071(2) 0.35742(15) 0.0309(5) Uani d . 1
N N4 0.5000 0.9807(8) 0.2500 0.135(4) Uani d S 1
C C1 0.5713(2) 0.1401(3) 0.5497(2) 0.0395(7) Uani d . 1
H H1 0.5306 0.1643 0.5838 0.047 Uiso calc R 1
C C2 0.5995(2) 0.0129(3) 0.5513(2) 0.0433(8) Uani d . 1
H H2 0.5778 -0.0489 0.5853 0.052 Uiso calc R 1
C C3 0.6595(2) -0.0229(3) 0.5030(2) 0.0421(8) Uani d . 1
H H3 0.6803 -0.1094 0.5034 0.051 Uiso calc R 1
C C4 0.6886(2) 0.0692(3) 0.45417(19) 0.0348(7) Uani d . 1
H H4 0.7303 0.0470 0.4207 0.042 Uiso calc R 1
C C5 0.65638(17) 0.1957(3) 0.45415(16) 0.0271(6) Uani d . 1
C C6 0.68527(18) 0.2951(3) 0.40212(17) 0.0278(6) Uani d . 1
H H6 0.7307 0.2789 0.3717 0.033 Uiso calc R 1
C C7 0.7327(2) 0.4817(3) 0.29850(18) 0.0342(6) Uani d . 1
H H7A 0.7036 0.4332 0.2542 0.041 Uiso calc R 1
H H7B 0.7803 0.4284 0.3211 0.041 Uiso calc R 1
C C8 0.7643(2) 0.6107(3) 0.2703(2) 0.0456(8) Uani d . 1
H H8A 0.7979 0.6544 0.3139 0.055 Uiso calc R 1
H H8B 0.8014 0.5946 0.2284 0.055 Uiso calc R 1
C C9 0.6470(3) 0.7216(4) 0.3030(3) 0.0560(10) Uani d . 1
H H9A 0.6020 0.7828 0.2839 0.067 Uiso calc R 1
H H9B 0.6814 0.7639 0.3466 0.067 Uiso calc R 1
C C10 0.6084(2) 0.5989(3) 0.3320(2) 0.0453(9) Uani d . 1
H H10A 0.5752 0.6197 0.3761 0.054 Uiso calc R 1
H H10B 0.5704 0.5597 0.2897 0.054 Uiso calc R 1
C C11 0.5000 1.0891(7) 0.2500 0.0634(17) Uani d S 1
C C12 0.5000 1.2277(6) 0.2500 0.0564(14) Uani d S 1
H H12A 0.4421 1.2595 0.2474 0.085 Uiso calc PR 0.50
H H12B 0.5267 1.2595 0.2047 0.085 Uiso calc PR 0.50
H H12C 0.5311 1.2595 0.2980 0.085 Uiso calc PR 0.50
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'
I I -0.4742 1.8119 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 Cu1 N2 . . 79.59(9)
N1 Cu1 Cu1 . 5_666 142.87(8)
N2 Cu1 Cu1 . 5_666 137.20(7)
N1 Cu1 I1 . . 121.31(7)
N2 Cu1 I1 . . 107.53(7)
Cu1 Cu1 I1 5_666 . 61.128(16)
N1 Cu1 I1 . 5_666 105.69(7)
N2 Cu1 I1 . 5_666 115.04(7)
Cu1 Cu1 I1 5_666 5_666 59.638(16)
I1 Cu1 I1 . 5_666 120.766(14)
Cu1 I1 Cu1 . 5_666 59.234(14)
C8 O1 C9 . . 109.0(3)
C5 N1 C1 . . 117.9(3)
C5 N1 Cu1 . . 112.77(19)
C1 N1 Cu1 . . 129.0(2)
C6 N2 N3 . . 121.2(3)
C6 N2 Cu1 . . 112.01(19)
N3 N2 Cu1 . . 125.65(18)
N2 N3 C7 . . 119.2(2)
N2 N3 C10 . . 112.6(2)
C7 N3 C10 . . 113.6(3)
N1 C1 C2 . . 123.1(3)
N1 C1 H1 . . 118.5
C2 C1 H1 . . 118.5
C3 C2 C1 . . 119.0(3)
C3 C2 H2 . . 120.5
C1 C2 H2 . . 120.5
C4 C3 C2 . . 118.7(3)
C4 C3 H3 . . 120.7
C2 C3 H3 . . 120.7
C3 C4 C5 . . 119.6(3)
C3 C4 H4 . . 120.2
C5 C4 H4 . . 120.2
N1 C5 C4 . . 121.7(3)
N1 C5 C6 . . 117.4(2)
C4 C5 C6 . . 120.8(3)
N2 C6 C5 . . 117.8(3)
N2 C6 H6 . . 121.1
C5 C6 H6 . . 121.1
N3 C7 C8 . . 108.6(3)
N3 C7 H7A . . 110.0
C8 C7 H7A . . 110.0
N3 C7 H7B . . 110.0
C8 C7 H7B . . 110.0
H7A C7 H7B . . 108.4
O1 C8 C7 . . 112.2(3)
O1 C8 H8A . . 109.2
C7 C8 H8A . . 109.2
O1 C8 H8B . . 109.2
C7 C8 H8B . . 109.2
H8A C8 H8B . . 107.9
O1 C9 C10 . . 111.1(3)
O1 C9 H9A . . 109.4
C10 C9 H9A . . 109.4
O1 C9 H9B . . 109.4
C10 C9 H9B . . 109.4
H9A C9 H9B . . 108.0
N3 C10 C9 . . 109.2(3)
N3 C10 H10A . . 109.8
C9 C10 H10A . . 109.8
N3 C10 H10B . . 109.8
C9 C10 H10B . . 109.8
H10A C10 H10B . . 108.3
N4 C11 C12 . . 180.000(3)
C11 C12 H12A . . 109.5
C11 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C11 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.063(2) no
Cu1 N2 . 2.139(2) no
Cu1 Cu1 5_666 2.5719(7) ?
Cu1 I1 . 2.5827(4) no
Cu1 I1 5_666 2.6211(4) no
I1 Cu1 5_666 2.6211(4) ?
O1 C8 . 1.415(5) ?
O1 C9 . 1.423(5) ?
N1 C5 . 1.344(4) ?
N1 C1 . 1.345(4) ?
N2 C6 . 1.293(4) ?
N2 N3 . 1.361(3) ?
N3 C7 . 1.459(4) ?
N3 C10 . 1.459(4) ?
N4 C11 . 1.114(9) ?
C1 C2 . 1.383(5) ?
C1 H1 . 0.9500 ?
C2 C3 . 1.378(5) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.376(5) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.399(4) ?
C4 H4 . 0.9500 ?
C5 C6 . 1.462(4) ?
C6 H6 . 0.9500 ?
C7 C8 . 1.516(4) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.510(5) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.425(9) ?
C12 H12A . 0.9800 ?
C12 H12B . 0.9800 ?
C12 H12C . 0.9800 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
N1 Cu1 I1 Cu1 . 5_666 -136.91(9)
N2 Cu1 I1 Cu1 . 5_666 134.79(7)
I1 Cu1 I1 Cu1 5_666 5_666 0.0
N2 Cu1 N1 C5 . . -2.1(2)
Cu1 Cu1 N1 C5 5_666 . 171.24(14)
I1 Cu1 N1 C5 . . -106.40(19)
I1 Cu1 N1 C5 5_666 . 111.17(19)
N2 Cu1 N1 C1 . . -175.1(3)
Cu1 Cu1 N1 C1 5_666 . -1.8(4)
I1 Cu1 N1 C1 . . 80.6(3)
I1 Cu1 N1 C1 5_666 . -61.8(3)
N1 Cu1 N2 C6 . . -2.0(2)
Cu1 Cu1 N2 C6 5_666 . -176.06(16)
I1 Cu1 N2 C6 . . 117.78(19)
I1 Cu1 N2 C6 5_666 . -104.5(2)
N1 Cu1 N2 N3 . . -169.6(2)
Cu1 Cu1 N2 N3 5_666 . 16.3(3)
I1 Cu1 N2 N3 . . -49.9(2)
I1 Cu1 N2 N3 5_666 . 87.8(2)
C6 N2 N3 C7 . . 18.0(4)
Cu1 N2 N3 C7 . . -175.4(2)
C6 N2 N3 C10 . . 154.8(3)
Cu1 N2 N3 C10 . . -38.6(4)
C5 N1 C1 C2 . . -0.2(5)
Cu1 N1 C1 C2 . . 172.5(3)
N1 C1 C2 C3 . . 1.1(5)
C1 C2 C3 C4 . . -0.7(5)
C2 C3 C4 C5 . . -0.5(5)
C1 N1 C5 C4 . . -1.1(4)
Cu1 N1 C5 C4 . . -174.9(2)
C1 N1 C5 C6 . . 179.5(3)
Cu1 N1 C5 C6 . . 5.7(3)
C3 C4 C5 N1 . . 1.5(5)
C3 C4 C5 C6 . . -179.2(3)
N3 N2 C6 C5 . . 173.9(2)
Cu1 N2 C6 C5 . . 5.5(3)
N1 C5 C6 N2 . . -7.8(4)
C4 C5 C6 N2 . . 172.8(3)
N2 N3 C7 C8 . . -171.4(3)
C10 N3 C7 C8 . . 52.2(4)
C9 O1 C8 C7 . . 61.5(4)
N3 C7 C8 O1 . . -56.1(4)
C8 O1 C9 C10 . . -61.5(4)
N2 N3 C10 C9 . . 167.4(3)
C7 N3 C10 C9 . . -53.2(4)
O1 C9 C10 N3 . . 57.0(5)
