#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:14:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179915 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/10/7021064.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_7021064
loop_
_publ_author_name
'Domínguez-Martín, Alicia'
'Choquesillo-Lazarte, Duane'
'Dobado, Jose A.'
'Vidal, Isaac'
'Lezama, Luis'
'González-Pérez, Josefa María'
'Castiñeiras, Alfonso'
'Niclós-Gutiérrez, Juan'
_publ_section_title
;
 From 7-azaindole to adenine: molecular recognition aspects on
 mixed-ligand Cu(ii) complexes with deaza-adenine ligands.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6119
_journal_page_last               6130
_journal_paper_doi               10.1039/c2dt32191b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C17 H17 Cu N5 O4'
_chemical_formula_weight         418.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 107.828(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7865(18)
_cell_length_b                   21.951(5)
_cell_length_c                   9.1750(19)
_cell_measurement_reflns_used    2412
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      2.61
_cell_volume                     1684.6(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3372
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.333
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS, 2010'
_exptl_crystal_colour            'pale blue'
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0559P)²+3.8595P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                2964
_reflns_number_total             3465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32191b.txt
_cod_data_source_block           C616_Comp.9
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1684.7(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7021064
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -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
Cu1 Cu 0.93957(7) 0.30344(2) 0.82792(5) 0.01888(19) Uani 1 1 d .
O11 O 0.9298(4) 0.36041(14) 0.6612(3) 0.0254(7) Uani 1 1 d .
O22 O 0.7681(3) 0.25978(14) 1.1658(3) 0.0224(7) Uani 1 1 d .
O21 O 0.9178(3) 0.26227(14) 1.0097(3) 0.0213(7) Uani 1 1 d .
N10 N 0.7882(4) 0.36368(16) 0.8745(4) 0.0191(8) Uani 1 1 d .
O12 O 0.7443(4) 0.41657(16) 0.4936(3) 0.0333(8) Uani 1 1 d .
C4 C 1.1683(5) 0.20010(19) 0.8704(4) 0.0193(9) Uani 1 1 d .
N6 N 1.5426(4) 0.17852(18) 0.7876(4) 0.0250(9) Uani 1 1 d .
H6a H 1.6059 0.2008 0.7511 0.030 Uiso 1 1 calc R
H6b H 1.5686 0.1407 0.8160 0.030 Uiso 1 1 calc R
N1 N 1.3733(4) 0.26012(18) 0.7550(4) 0.0223(8) Uani 1 1 d .
N9 N 1.0803(4) 0.16208(17) 0.9280(4) 0.0221(8) Uani 1 1 d .
H9 H 0.9893 0.1710 0.9444 0.026 Uiso 1 1 calc R
C31 C 0.8937(5) 0.4118(2) 0.9684(5) 0.0230(9) Uani 1 1 d .
H31a H 0.9581 0.4297 0.9075 0.028 Uiso 1 1 calc R
H31b H 0.9687 0.3923 1.0595 0.028 Uiso 1 1 calc R
C6 C 1.4077(5) 0.2021(2) 0.7999(4) 0.0199(10) Uani 1 1 d .
C22 C 0.8017(5) 0.2812(2) 1.0537(4) 0.0194(9) Uani 1 1 d .
C5 C 1.3036(5) 0.1688(2) 0.8596(4) 0.0196(9) Uani 1 1 d .
C21 C 0.6979(5) 0.3302(2) 0.9601(4) 0.0176(9) Uani 1 1 d .
H21a H 0.6011 0.3118 0.8878 0.021 Uiso 1 1 calc R
H21b H 0.6637 0.3585 1.0280 0.021 Uiso 1 1 calc R
N3 N 1.1355(4) 0.25927(16) 0.8298(4) 0.0197(8) Uani 1 1 d .
C11 C 0.6921(5) 0.3854(2) 0.7213(4) 0.0218(9) Uani 1 1 d .
H11a H 0.6476 0.4262 0.7304 0.026 Uiso 1 1 calc R
H11b H 0.6018 0.3572 0.6775 0.026 Uiso 1 1 calc R
C2 C 1.2426(5) 0.2850(2) 0.7711(4) 0.0217(9) Uani 1 1 d .
H2 H 1.2218 0.3259 0.7372 0.026 Uiso 1 1 calc R
C12 C 0.7965(5) 0.3889(2) 0.6164(5) 0.0252(10) Uani 1 1 d .
C34 C 0.7020(6) 0.5063(2) 1.2100(5) 0.0301(11) Uani 1 1 d .
H34 H 0.6830 0.5040 1.3064 0.036 Uiso 1 1 calc R
C32 C 0.8083(5) 0.4628(2) 1.0217(5) 0.0257(10) Uani 1 1 d .
C36 C 0.6790(6) 0.5603(2) 0.9824(6) 0.0339(11) Uani 1 1 d .
H36 H 0.6443 0.5954 0.9205 0.041 Uiso 1 1 calc R
C35 C 0.6510(6) 0.5559(2) 1.1193(5) 0.0317(11) Uani 1 1 d .
H35 H 0.5955 0.5876 1.1521 0.038 Uiso 1 1 calc R
C37 C 0.7577(6) 0.5141(2) 0.9324(5) 0.0294(11) Uani 1 1 d .
H37 H 0.7772 0.5176 0.8364 0.035 Uiso 1 1 calc R
C7 C 1.2945(5) 0.1082(2) 0.9152(5) 0.0245(10) Uani 1 1 d .
H7 H 1.3681 0.0758 0.9219 0.029 Uiso 1 1 calc R
C33 C 0.7811(5) 0.4592(2) 1.1635(5) 0.0293(11) Uani 1 1 d .
H33 H 0.8166 0.4247 1.2276 0.035 Uiso 1 1 calc R
C8 C 1.1584(5) 0.1068(2) 0.9563(5) 0.0282(10) Uani 1 1 d .
H8 H 1.1220 0.0724 0.9989 0.034 Uiso 1 1 calc R
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
_geom_angle_site_symmetry_3
O11 Cu1 O22 91.00(12) 4_565
O11 Cu1 O21 165.63(12) .
O11 Cu1 N10 82.67(13) .
O11 Cu1 N3 98.65(13) .
O21 Cu1 O22 93.34(11) 4_565
O21 Cu1 N10 83.06(12) .
O21 Cu1 N3 94.49(13) .
N10 Cu1 O22 101.19(12) 4_565
N3 Cu1 O22 96.25(12) 4_565
N3 Cu1 N10 162.50(14) .
C12 O11 Cu1 112.4(3) .
C22 O22 Cu1 120.0(3) 4_566
C22 O21 Cu1 114.6(3) .
C31 N10 Cu1 104.7(2) .
C21 N10 Cu1 106.5(3) .
C21 N10 C31 112.7(3) .
C21 N10 C11 115.1(3) .
C11 N10 Cu1 103.4(2) .
C11 N10 C31 113.1(3) .
N9 C4 C5 108.9(4) .
N9 C4 N3 126.9(4) .
N3 C4 C5 124.2(4) .
C2 N1 C6 118.7(4) .
C4 N9 C8 107.8(4) .
N10 C31 C32 115.4(3) .
N6 C6 N1 117.8(4) .
N6 C6 C5 122.2(4) .
N1 C6 C5 120.0(4) .
O22 C22 O21 123.6(4) .
O22 C22 C21 119.2(4) .
O21 C22 C21 117.2(3) .
C4 C5 C6 116.0(4) .
C4 C5 C7 106.7(4) .
C6 C5 C7 137.2(4) .
N10 C21 C22 109.4(3) .
C4 N3 Cu1 125.7(3) .
C2 N3 Cu1 120.4(3) .
C2 N3 C4 113.4(4) .
N10 C11 C12 109.8(3) .
N1 C2 N3 127.7(4) .
O11 C12 C11 116.2(4) .
O12 C12 O11 125.4(4) .
O12 C12 C11 118.3(4) .
C35 C34 C33 120.8(4) .
C37 C32 C31 120.8(4) .
C37 C32 C33 118.9(4) .
C33 C32 C31 120.3(4) .
C35 C36 C37 120.4(5) .
C36 C35 C34 120.4(5) .
C32 C37 C36 120.2(4) .
C8 C7 C5 105.6(4) .
C34 C33 C32 119.4(4) .
C7 C8 N9 110.9(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.957(3) .
Cu1 O22 2.244(3) 4_565
Cu1 O21 1.957(3) .
Cu1 N10 2.012(3) .
Cu1 N3 1.971(3) .
O11 C12 1.280(5) .
O22 Cu1 2.244(3) 4_566
O22 C22 1.246(5) .
O21 C22 1.276(5) .
N10 C31 1.493(5) .
N10 C21 1.473(5) .
N10 C11 1.480(5) .
O12 C12 1.237(5) .
C4 N9 1.350(5) .
C4 C5 1.403(6) .
C4 N3 1.358(5) .
N6 C6 1.329(5) .
N1 C6 1.344(6) .
N1 C2 1.320(5) .
N9 C8 1.378(6) .
C31 C32 1.509(6) .
C6 C5 1.407(6) .
C22 C21 1.499(6) .
C5 C7 1.436(6) .
N3 C2 1.343(5) .
C11 C12 1.521(6) .
C34 C35 1.360(7) .
C34 C33 1.385(6) .
C32 C37 1.384(7) .
C32 C33 1.395(6) .
C36 C35 1.355(7) .
C36 C37 1.384(7) .
C7 C8 1.360(6) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N6 H6a O22 0.88 2.02 2.890(4) 171.9 4_665
N6 H6b O12 0.88 2.25 2.996(4) 142.9 4_666
N9 H9 O11 0.88 2.32 2.882(4) 122.1 4_566
N9 H9 O21 0.88 2.24 2.847(4) 126.0 .
