#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:46:33 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179708 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/11/7001129.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_7001129
loop_
_publ_author_name
'Stamatatos, Theocharis C.'
'Perlepes, Spyros P.'
'Raptopoulou, Catherine P.'
'Terzis, Aris'
'Patrickios, Costas S.'
'Tasiopoulos, Anastasios J.'
'Boudalis, Athanassios K.'
_publ_section_title
;
 Alcoholysis/hydrolysis of 1,1′-carbonyldiimidazole as a means
 of preparing unprecedented, imidazole-containing one-dimensional
 coordination polymers of copper(II)
;
_journal_issue                   17
_journal_name_full               'Dalton Transactions'
_journal_page_first              3354
_journal_page_last               3362
_journal_paper_doi               10.1039/b900716d
_journal_year                    2009
_chemical_formula_sum            'C14 H18 Cu N4 O7'
_chemical_formula_weight         417.86
_chemical_name_systematic
;
?
;
_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                 101.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.815(8)
_cell_length_b                   5.931(3)
_cell_length_c                   22.020(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      54
_cell_measurement_theta_min      22
_cell_volume                     1766.1(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'P21 Nicolet upgraded by Crystal Logic'
_diffrn_measurement_method       'θ/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.1081
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            1317
_diffrn_reflns_theta_full        59.01
_diffrn_reflns_theta_max         59.01
_diffrn_reflns_theta_min         4.10
_diffrn_standards_decay_%        -0.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.165
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parall
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0457
_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)+(0.0758P)²+4.1622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                1175
_reflns_number_total             1282
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b900716d.txt
_cod_data_source_block           comp4
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7001129
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_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
Cu Cu 0.0000 0.04852(10) 0.2500 0.0181(4) Uani 1 2 d S . .
N1 N 0.1400(2) 0.0032(5) 0.29168(13) 0.0246(7) Uani 1 1 d . . .
O1 O -0.03696(17) 0.0593(4) 0.33162(11) 0.0224(6) Uani 1 1 d . . .
OW1 O 0.0000 0.4326(6) 0.2500 0.0409(11) Uani 1 2 d S . .
C1 C 0.2019(3) -0.1518(7) 0.2795(2) 0.0347(9) Uani 1 1 d . . .
C2 C 0.1892(3) 0.1121(8) 0.34445(19) 0.0359(9) Uani 1 1 d . . .
C3 C 0.2795(3) 0.0197(8) 0.3623(2) 0.0425(11) Uani 1 1 d . . .
N2 N 0.2870(2) -0.1470(7) 0.32135(17) 0.0411(9) Uani 1 1 d . . .
O2 O -0.0039(2) -0.3025(4) 0.35464(12) 0.0367(7) Uani 1 1 d . . .
C4 C -0.0169(2) -0.1060(6) 0.36947(15) 0.0225(8) Uani 1 1 d . . .
C5 C -0.0091(2) -0.0493(5) 0.43692(15) 0.0188(8) Uani 1 1 d . . .
C6 C 0.0037(3) 0.1718(6) 0.45742(15) 0.0244(8) Uani 1 1 d . . .
C7 C -0.0125(3) -0.2199(6) 0.47961(17) 0.0270(8) Uani 1 1 d . . .
HW1A H -0.014(4) 0.506(9) 0.279(3) 0.056(16) Uiso 1 1 d . . .
H1 H 0.189(4) -0.258(9) 0.248(3) 0.059(15) Uiso 1 1 d . . .
H2 H 0.155(4) 0.239(10) 0.355(3) 0.072(18) Uiso 1 1 d . . .
H3 H 0.334(5) 0.048(10) 0.398(3) 0.09(2) Uiso 1 1 d . . .
HN2 H 0.331(5) -0.261(12) 0.323(4) 0.11(3) Uiso 1 1 d . . .
H6 H 0.005(3) 0.300(8) 0.425(2) 0.040(12) Uiso 1 1 d . . .
H7 H -0.019(3) -0.364(9) 0.466(2) 0.042(12) Uiso 1 1 d . . .
OW2 O 0.2644(11) -0.027(8) 0.5305(8) 0.112(6) Uani 0.50(5) 1 d P . .
OW3 O 0.2457(8) -0.348(4) 0.4869(10) 0.061(6) Uani 0.50(5) 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O1 Cu O1 176.27(13) . 6_556 ?
O1 Cu N1 90.93(11) . 6_556 ?
O1 Cu N1 89.58(11) 6_556 6_556 ?
O1 Cu N1 89.58(11) . . ?
O1 Cu N1 90.93(11) 6_556 . ?
N1 Cu N1 164.41(18) 6_556 . ?
O1 Cu OW1 88.13(6) . . ?
O1 Cu OW1 88.13(6) 6_556 . ?
N1 Cu OW1 97.79(9) 6_556 . ?
N1 Cu OW1 97.79(9) . . ?
C1 N1 C2 105.7(3) . . ?
C1 N1 Cu 127.7(3) . . ?
C2 N1 Cu 126.3(3) . . ?
C4 O1 Cu 120.5(2) . . ?
Cu OW1 HW1A 122(4) . . ?
N1 C1 N2 111.1(4) . . ?
N1 C1 H1 127(3) . . ?
N2 C1 H1 122(3) . . ?
C3 C2 N1 108.8(4) . . ?
C3 C2 H2 137(4) . . ?
N1 C2 H2 113(4) . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H3 132(4) . . ?
N2 C3 H3 120(4) . . ?
C1 N2 C3 107.3(3) . . ?
C1 N2 HN2 120(5) . . ?
C3 N2 HN2 131(5) . . ?
O2 C4 O1 125.1(3) . . ?
O2 C4 C5 119.2(3) . . ?
O1 C4 C5 115.7(3) . . ?
C6 C5 C7 119.2(3) . . ?
C6 C5 C4 120.8(3) . . ?
C7 C5 C4 120.0(3) . . ?
C5 C6 C7 119.7(3) . 5_556 ?
C5 C6 H6 119(2) . . ?
C7 C6 H6 121(3) 5_556 . ?
C5 C7 C6 121.0(3) . 5_556 ?
C5 C7 H7 119(3) . . ?
C6 C7 H7 120(3) 5_556 . ?
OW2 OW3 OW3 176(2) 7_546 7_546 ?
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
Cu O1 1.967(2) . ?
Cu O1 1.967(2) 6_556 ?
Cu N1 1.982(3) 6_556 ?
Cu N1 1.982(3) . ?
Cu OW1 2.278(4) . ?
N1 C1 1.320(5) . ?
N1 C2 1.380(5) . ?
O1 C4 1.280(4) . ?
OW1 HW1A 0.82(5) . ?
C1 N2 1.338(5) . ?
C1 H1 0.92(5) . ?
C2 C3 1.346(6) . ?
C2 H2 0.95(6) . ?
C3 N2 1.356(6) . ?
C3 H3 0.98(6) . ?
N2 HN2 0.91(7) . ?
O2 C4 1.233(4) . ?
C4 C5 1.505(5) . ?
C5 C6 1.387(5) . ?
C5 C7 1.388(5) . ?
C6 C7 1.396(5) 5_556 ?
C6 H6 1.05(5) . ?
C7 C6 1.396(5) 5_556 ?
C7 H7 0.91(5) . ?
OW2 OW3 0.832(17) 7_546 ?
OW3 OW2 0.832(18) 7_546 ?
OW3 OW3 1.30(6) 7_546 ?
