#------------------------------------------------------------------------------
#$Date: 2016-02-20 21:30:07 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/85/2228539.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_2228539
loop_
_publ_author_name
'Zhu, Run-Qiang'
_publ_section_title
;
 Aquabis(1-methyl-1H-imidazole-κN³)bis(nitrato-κO)copper(II)
;
_journal_coeditor_code           RZ2515
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1628
_journal_paper_doi               10.1107/S1600536810047525
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu (N O3)2 (C4 H6 N2)2 (H2 O)]'
_chemical_formula_moiety         'C8 H14 Cu N6 O7'
_chemical_formula_sum            'C8 H14 Cu N6 O7'
_chemical_formula_weight         369.78
_chemical_name_systematic
;
Aquabis(1-methyl-1H-imidazole-κN³)bis(nitrato-
κO)copper(II)
;
_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                 93.98(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.864(2)
_cell_length_b                   12.242(2)
_cell_length_c                   10.509(2)
_cell_measurement_reflns_used    3705
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      3.005
_cell_volume                     1522.6(5)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCXmini'
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7712
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.740
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.3000
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0325
_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)+(0.0453P)²+0.8389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1608
_reflns_number_total             1742
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2515.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2228539
_cod_database_fobs_code          2228539
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3268(2) 0.4147(2) 0.0458(2) 0.0496(5) Uani d . 1 . .
H H1A 0.3799 0.4495 -0.0012 0.060 Uiso calc R 1 . .
C C2 0.2500(2) 0.3234(2) 0.1908(2) 0.0505(5) Uani d . 1 . .
H H2 0.2402 0.2830 0.2641 0.061 Uiso calc R 1 . .
C C3 0.1669(2) 0.3521(2) 0.1028(3) 0.0543(6) Uani d . 1 . .
H H3A 0.0905 0.3354 0.1042 0.065 Uiso calc R 1 . .
C C4 0.1617(3) 0.4595(3) -0.1034(3) 0.0765(9) Uani d . 1 . .
H H4A 0.1108 0.5157 -0.0797 0.115 Uiso calc R 1 . .
H H4B 0.1203 0.4044 -0.1519 0.115 Uiso calc R 1 . .
H H4C 0.2178 0.4906 -0.1541 0.115 Uiso calc R 1 . .
Cu Cu1 0.5000 0.36656(3) 0.2500 0.03738(14) Uani d S 1 . .
N N1 0.35145(16) 0.36341(14) 0.15477(17) 0.0427(4) Uani d . 1 . .
N N2 0.21687(16) 0.41042(16) 0.01160(19) 0.0493(4) Uani d . 1 . .
N N3 0.58487(15) 0.27708(16) 0.03266(17) 0.0462(4) Uani d . 1 . .
O O1 0.5000 0.5610(2) 0.2500 0.0700(8) Uani d S 1 . .
H H1B 0.5267 0.5958 0.1888 0.084 Uiso d PR 0.50 . .
H H1C 0.4733 0.5958 0.3112 0.084 Uiso d PR 0.50 . .
O O2 0.57326(14) 0.37175(12) 0.08207(15) 0.0473(4) Uani d . 1 . .
O O3 0.60599(18) 0.27180(18) -0.08000(16) 0.0715(6) Uani d . 1 . .
O O4 0.57213(17) 0.19602(15) 0.09852(17) 0.0650(5) Uani d . 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
C1 0.0505(12) 0.0489(12) 0.0495(12) -0.0099(10) 0.0038(10) 0.0080(10)
C2 0.0491(12) 0.0617(14) 0.0414(11) -0.0145(11) 0.0085(9) 0.0018(10)
C3 0.0433(12) 0.0639(15) 0.0559(14) -0.0101(10) 0.0051(10) -0.0042(11)
C4 0.0762(19) 0.0697(18) 0.080(2) -0.0042(15) -0.0213(16) 0.0228(15)
Cu1 0.0392(2) 0.0413(2) 0.0326(2) 0.000 0.00887(13) 0.000
N1 0.0436(9) 0.0461(10) 0.0391(9) -0.0060(7) 0.0072(7) -0.0004(7)
N2 0.0522(11) 0.0427(10) 0.0520(11) -0.0038(8) -0.0038(9) 0.0025(8)
N3 0.0437(9) 0.0580(11) 0.0371(9) 0.0025(8) 0.0052(7) -0.0051(8)
O1 0.096(2) 0.0467(14) 0.0651(16) 0.000 -0.0127(15) 0.000
O2 0.0532(9) 0.0481(9) 0.0422(8) -0.0034(6) 0.0152(7) -0.0010(6)
O3 0.0866(14) 0.0926(15) 0.0375(9) 0.0187(11) 0.0187(8) -0.0079(9)
O4 0.0866(13) 0.0497(10) 0.0582(10) -0.0069(9) 0.0013(9) 0.0026(8)
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 N2 . . 111.7(2) ?
N1 C1 H1A . . 124.2 ?
N2 C1 H1A . . 124.2 ?
C3 C2 N1 . . 109.3(2) ?
C3 C2 H2 . . 125.4 ?
N1 C2 H2 . . 125.4 ?
C2 C3 N2 . . 106.6(2) ?
C2 C3 H3A . . 126.7 ?
N2 C3 H3A . . 126.7 ?
N2 C4 H4A . . 109.5 ?
N2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
N2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N1 Cu1 N1 2_655 . 177.76(10) ?
N1 Cu1 O2 2_655 2_655 88.90(8) ?
N1 Cu1 O2 . 2_655 91.17(8) ?
N1 Cu1 O2 2_655 . 91.17(8) ?
N1 Cu1 O2 . . 88.90(8) ?
O2 Cu1 O2 2_655 . 176.40(9) ?
N1 Cu1 O1 2_655 . 91.12(5) ?
N1 Cu1 O1 . . 91.12(5) ?
O2 Cu1 O1 2_655 . 88.20(4) ?
O2 Cu1 O1 . . 88.20(4) ?
C1 N1 C2 . . 105.21(19) ?
C1 N1 Cu1 . . 124.65(16) ?
C2 N1 Cu1 . . 129.59(15) ?
C1 N2 C3 . . 107.3(2) ?
C1 N2 C4 . . 125.5(2) ?
C3 N2 C4 . . 127.2(2) ?
O4 N3 O3 . . 122.9(2) ?
O4 N3 O2 . . 118.86(17) ?
O3 N3 O2 . . 118.2(2) ?
Cu1 O1 H1B . . 120.0 ?
Cu1 O1 H1C . . 120.0 ?
H1B O1 H1C . . 120.0 ?
N3 O2 Cu1 . . 112.97(12) ?
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
C1 N1 . 1.321(3) ?
C1 N2 . 1.330(3) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.350(3) ?
C2 N1 . 1.377(3) ?
C2 H2 . 0.9300 ?
C3 N2 . 1.363(3) ?
C3 H3A . 0.9300 ?
C4 N2 . 1.463(3) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
Cu1 N1 2_655 1.9658(19) ?
Cu1 N1 . 1.9658(19) ?
Cu1 O2 2_655 2.0216(16) ?
Cu1 O2 . 2.0216(16) ?
Cu1 O1 . 2.381(3) ?
N3 O4 . 1.225(3) ?
N3 O3 . 1.229(2) ?
N3 O2 . 1.281(2) ?
O1 H1B . 0.8500 ?
O1 H1C . 0.8500 ?
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
O1 H1B O3 5_665 0.85 2.48 2.941(3) 114.7
O1 H1C O3 6_566 0.85 2.48 2.941(3) 114.7
