#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511968.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_4511968
loop_
_publ_author_name
'Mohapatra, Balaram'
'Venkatesh, V.'
'Verma, Sandeep'
_publ_section_title
;
 Crystal Engineering with 2-Aminopurine Containing a Carboxylic Acid
 Pendant
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5042
_journal_paper_doi               10.1021/cg501142v
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C18 H26 Cl2 Cu N10 O14'
_chemical_formula_weight         740.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.164(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   12.800(5)
_cell_length_b                   8.333(5)
_cell_length_c                   14.046(5)
_cell_measurement_reflns_used    2670
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      2.44
_cell_volume                     1377.4(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0695
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4302
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.014
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2670
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1030
_refine_ls_R_factor_gt           0.0765
_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)+(0.1209P)²+4.4549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1983
_refine_ls_wR_factor_ref         0.2198
_reflns_number_gt                1981
_reflns_number_total             2670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501142v_si_002.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4511966--4511973.cif.
;
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4511968
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.5000 0.5000 0.5000 0.0283(4) Uani 1 2 d S
Cl2 Cl 0.7500 0.9348(3) 0.7500 0.0331(5) Uani 1 2 d S
Cl1 Cl 0.7500 0.5457(3) 0.2500 0.0448(6) Uani 1 2 d S
O2A O 0.4006(3) 0.7229(5) 0.5413(3) 0.0290(9) Uani 1 1 d .
N3A N 0.4920(4) 0.1130(5) 0.8060(3) 0.0224(10) Uani 1 1 d .
O1A O 0.3296(3) 0.4987(4) 0.4584(3) 0.0261(9) Uani 1 1 d .
N1A N 0.4211(4) -0.0044(6) 0.6374(4) 0.0280(11) Uani 1 1 d .
H1A H 0.3922 -0.0874 0.5998 0.034 Uiso 1 1 calc R
O4 O 0.6547(4) 0.8416(6) 0.7431(6) 0.0696(17) Uani 1 1 d .
C6A C 0.4417(5) 0.1257(7) 0.5925(4) 0.0301(13) Uani 1 1 d .
H6A H 0.4246 0.1277 0.5217 0.036 Uiso 1 1 calc R
C11B C 0.3174(5) 0.6343(7) 0.4943(4) 0.0258(12) Uani 1 1 d .
N9A N 0.5662(4) 0.3779(5) 0.8046(4) 0.0241(10) Uani 1 1 d .
N7A N 0.5244(4) 0.4057(6) 0.6363(4) 0.0288(11) Uani 1 1 d .
C2A C 0.4447(5) -0.0108(7) 0.7424(4) 0.0272(12) Uani 1 1 d .
C4A C 0.5142(4) 0.2378(6) 0.7600(4) 0.0219(11) Uani 1 1 d .
C9B C 0.1036(5) 0.5796(7) 0.4152(4) 0.0293(13) Uani 1 1 d .
H9BA H 0.1284 0.4686 0.4252 0.035 Uiso 1 1 calc R
H9BB H 0.0402 0.5905 0.4362 0.035 Uiso 1 1 calc R
C10B C 0.2004(5) 0.6871(8) 0.4822(4) 0.0322(13) Uani 1 1 d .
H10A H 0.1871 0.7942 0.4527 0.039 Uiso 1 1 calc R
H10B H 0.1985 0.6938 0.5504 0.039 Uiso 1 1 calc R
N2A N 0.4192(4) -0.1432(6) 0.7800(4) 0.0353(12) Uani 1 1 d .
H2AA H 0.4328 -0.1498 0.8450 0.042 Uiso 1 1 calc R
H2AB H 0.3889 -0.2228 0.7397 0.042 Uiso 1 1 calc R
C5A C 0.4885(4) 0.2555(7) 0.6527(4) 0.0255(12) Uani 1 1 d .
O5 O 0.7793(7) 1.0351(10) 0.8366(7) 0.116(3) Uani 1 1 d .
C8A C 0.5691(5) 0.4736(7) 0.7262(5) 0.0312(13) Uani 1 1 d .
H8A H 0.6000 0.5763 0.7366 0.037 Uiso 1 1 calc R
O1M O 0.5392(4) 0.8247(6) -0.0047(3) 0.0407(11) Uani 1 1 d .
H1M H 0.5152 0.8901 0.0254 0.061 Uiso 1 1 calc R
C1M C 0.6521(6) 0.8592(8) 0.0146(5) 0.0450(16) Uani 1 1 d .
H1MA H 0.6742 0.9562 0.0544 0.068 Uiso 1 1 calc R
H1MB H 0.6604 0.8728 -0.0499 0.068 Uiso 1 1 calc R
H1MC H 0.6995 0.7724 0.0526 0.068 Uiso 1 1 calc R
O2 O 0.7500 0.7129(8) 0.2500 0.059(2) Uani 1 2 d S
O1 O 0.6510(9) 0.5199(14) 0.1356(8) 0.059(3) Uani 0.50 1 d P
O3 O 0.8264(6) 0.4761(8) 0.2218(9) 0.118(4) Uani 1 1 d .
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'
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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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
N7A Cu1 N7A 180.000(1) 3_666 .
N7A Cu1 O1A 88.91(17) 3_666 .
N7A Cu1 O1A 91.09(17) . .
N7A Cu1 O1A 91.09(17) 3_666 3_666
N7A Cu1 O1A 88.91(17) . 3_666
O1A Cu1 O1A 180.0(2) . 3_666
O5 Cl2 O5 106.7(9) 2_656 .
O5 Cl2 O4 109.8(5) 2_656 .
O5 Cl2 O4 108.4(4) . .
O5 Cl2 O4 108.4(4) 2_656 2_656
O5 Cl2 O4 109.8(5) . 2_656
O4 Cl2 O4 113.5(5) . 2_656
O3 Cl1 O3 128.1(6) . 2_655
O3 Cl1 O2 116.0(3) . .
O3 Cl1 O2 116.0(3) 2_655 .
O3 Cl1 O1 91.6(6) . .
O3 Cl1 O1 81.7(6) 2_655 .
O2 Cl1 O1 97.6(4) . .
O3 Cl1 O1 81.7(6) . 2_655
O3 Cl1 O1 91.6(6) 2_655 2_655
O2 Cl1 O1 97.6(4) . 2_655
O1 Cl1 O1 164.8(8) . 2_655
C4A N3A C2A 114.2(4) . .
C11B O1A Cu1 99.6(3) . .
C6A N1A C2A 122.3(5) . .
N1A C6A C5A 118.3(5) . .
O2A C11B O1A 121.5(5) . .
O2A C11B C10B 119.4(5) . .
O1A C11B C10B 119.2(5) . .
C4A N9A C8A 106.9(5) . .
C4A N9A C9B 125.8(4) . 4_666
C8A N9A C9B 127.2(5) . 4_666
C8A N7A C5A 106.3(5) . .
C8A N7A Cu1 127.7(4) . .
C5A N7A Cu1 125.8(4) . .
N2A C2A N3A 119.6(5) . .
N2A C2A N1A 118.3(5) . .
N3A C2A N1A 122.1(5) . .
N3A C4A N9A 127.7(5) . .
N3A C4A C5A 126.9(5) . .
N9A C4A C5A 105.5(5) . .
N9A C9B C10B 111.0(5) 4_565 .
C11B C10B C9B 115.5(5) . .
C6A C5A N7A 135.2(5) . .
C6A C5A C4A 116.2(5) . .
N7A C5A C4A 108.5(5) . .
N7A C8A N9A 112.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N7A 1.977(4) 3_666
Cu1 N7A 1.977(4) .
Cu1 O1A 2.024(4) .
Cu1 O1A 2.024(4) 3_666
Cl2 O5 1.400(7) 2_656
Cl2 O5 1.400(7) .
Cl2 O4 1.417(5) .
Cl2 O4 1.417(5) 2_656
Cl1 O3 1.324(6) .
Cl1 O3 1.324(6) 2_655
Cl1 O2 1.393(7) .
Cl1 O1 1.622(10) .
Cl1 O1 1.622(10) 2_655
O2A C11B 1.250(7) .
N3A C4A 1.313(7) .
N3A C2A 1.342(7) .
O1A C11B 1.272(7) .
N1A C6A 1.332(7) .
N1A C2A 1.386(7) .
C6A C5A 1.358(8) .
C11B C10B 1.505(8) .
N9A C4A 1.368(7) .
N9A C8A 1.372(7) .
N9A C9B 1.477(7) 4_666
N7A C8A 1.295(8) .
N7A C5A 1.384(7) .
C2A N2A 1.318(7) .
C4A C5A 1.418(7) .
C9B N9A 1.477(7) 4_565
C9B C10B 1.518(8) .
O1M C1M 1.391(8) .
