#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:30:41 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179666 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/19/4511970.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_4511970
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            'C16 H30 Co N12 O16'
_chemical_formula_weight         705.45
_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                 100.174(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6628(13)
_cell_length_b                   21.603(3)
_cell_length_c                   7.5795(11)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.4
_cell_volume                     1396.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            7861
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             730
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     16
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0954
_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)+(0.0569P)²+11.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2073
_refine_ls_wR_factor_ref         0.2148
_reflns_number_gt                2243
_reflns_number_total             2598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501142v_si_002.cif
_cod_data_source_block           complex5
_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_cell_volume        1396.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4511970
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'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
Co1 Co 0.0000 0.5000 0.5000 0.0374(4) Uani 1 2 d S
O4 O -0.3018(5) 0.4077(2) 0.7855(6) 0.0363(11) Uani 1 1 d .
C8 C 0.2360(9) 0.4032(4) 0.4194(11) 0.055(2) Uani 1 1 d .
H8 H 0.2942 0.4361 0.3867 0.066 Uiso 1 1 calc R
O3 O -0.5498(6) 0.4005(5) 0.7747(13) 0.129(4) Uani 1 1 d .
O2W O 0.2289(5) 0.5318(3) 0.6091(7) 0.0452(14) Uani 1 1 d .
H2WA H 0.2828 0.5028 0.6704 0.068 Uiso 1 1 d R
H2WB H 0.2236 0.5630 0.6791 0.068 Uiso 1 1 d R
O1W O 0.0445(6) 0.5196(3) 0.2452(7) 0.0387(13) Uani 1 1 d .
N7 N 0.1039(7) 0.4109(3) 0.4792(8) 0.0452(17) Uani 1 1 d .
N9 N 0.2808(7) 0.3431(3) 0.4091(9) 0.0488(18) Uani 1 1 d .
C5 C 0.0567(7) 0.3507(3) 0.5092(8) 0.0324(16) Uani 1 1 d .
C6 C -0.0724(7) 0.3254(4) 0.5668(8) 0.0331(16) Uani 1 1 d .
H6 H -0.1485 0.3508 0.6013 0.040 Uiso 1 1 calc R
N1 N -0.0861(5) 0.2641(3) 0.5719(6) 0.0298(12) Uani 1 1 d .
C2 C 0.0274(7) 0.2264(4) 0.5233(8) 0.0332(16) Uani 1 1 d .
N2 N 0.0060(6) 0.1658(3) 0.5316(7) 0.0395(15) Uani 1 1 d .
H2A H 0.0745 0.1408 0.5022 0.047 Uiso 1 1 calc R
H2B H -0.0763 0.1515 0.5663 0.047 Uiso 1 1 calc R
N3 N 0.1582(6) 0.2473(3) 0.4681(7) 0.0311(13) Uani 1 1 d .
N1A N -0.4291(6) 0.4335(4) 0.7816(7) 0.0439(17) Uani 1 1 d .
O5 O -0.4405(7) 0.4902(3) 0.7862(8) 0.0592(17) Uani 1 1 d .
C4 C 0.1660(7) 0.3079(4) 0.4634(8) 0.0350(17) Uani 1 1 d .
C11 C 0.6481(10) 0.3293(5) 0.2029(11) 0.057(3) Uani 1 1 d D
O2 O 0.6517(5) 0.2711(3) 0.1537(7) 0.0575(17) Uani 1 1 d .
H2 H 0.7343 0.2642 0.1187 0.086 Uiso 1 1 calc R
O1 O 0.7505(6) 0.3666(3) 0.2024(7) 0.0524(15) Uani 1 1 d .
O3W O 0.2224(5) 0.0629(3) 0.4635(7) 0.0447(13) Uani 1 1 d G
H3WA H 0.2765 0.0871 0.4102 0.067 Uiso 1 1 d G
H3WB H 0.2820 0.0451 0.5497 0.067 Uiso 1 1 d G
C9 C 0.4297(11) 0.3197(5) 0.3693(16) 0.081(3) Uani 1 1 d DU
H9A H 0.5086 0.3247 0.4762 0.097 Uiso 1 1 calc R
H9B H 0.4178 0.2756 0.3467 0.097 Uiso 1 1 calc R
C10 C 0.4871(13) 0.3458(6) 0.2278(19) 0.108(4) Uani 1 1 d DU
H10A H 0.4831 0.3904 0.2406 0.129 Uiso 1 1 calc R
H10B H 0.4159 0.3351 0.1185 0.129 Uiso 1 1 calc R
H1WA H -0.029(11) 0.534(4) 0.186(12) 0.05(3) Uiso 1 1 d .
H1WB H 0.114(12) 0.542(5) 0.232(14) 0.07(3) Uiso 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'
Co Co 0.3494 0.9721 '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'
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
O1W Co1 O1W 180.0(3) . 3_566
O1W Co1 O2W 91.0(2) . 3_566
O1W Co1 O2W 89.0(2) 3_566 3_566
O1W Co1 O2W 89.0(2) . .
O1W Co1 O2W 91.0(2) 3_566 .
O2W Co1 O2W 180.0(3) 3_566 .
O1W Co1 N7 92.0(2) . 3_566
O1W Co1 N7 88.0(2) 3_566 3_566
O2W Co1 N7 86.8(2) 3_566 3_566
O2W Co1 N7 93.2(2) . 3_566
O1W Co1 N7 88.0(2) . .
O1W Co1 N7 92.0(2) 3_566 .
O2W Co1 N7 93.2(2) 3_566 .
O2W Co1 N7 86.8(2) . .
N7 Co1 N7 180.000(1) 3_566 .
N7 C8 N9 114.5(7) . .
N7 C8 H8 122.8 . .
N9 C8 H8 122.8 . .
Co1 O2W H2WA 110.7 . .
Co1 O2W H2WB 110.1 . .
H2WA O2W H2WB 108.5 . .
Co1 O1W H1WA 110(6) . .
Co1 O1W H1WB 121(7) . .
H1WA O1W H1WB 105(9) . .
C8 N7 C5 103.7(6) . .
C8 N7 Co1 122.8(5) . .
C5 N7 Co1 133.4(4) . .
C8 N9 C4 106.4(5) . .
C8 N9 C9 127.7(7) . .
C4 N9 C9 125.5(6) . .
C6 C5 N7 134.2(6) . .
C6 C5 C4 115.7(6) . .
N7 C5 C4 110.1(5) . .
N1 C6 C5 118.9(6) . .
N1 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
C6 N1 C2 120.7(5) . .
N2 C2 N3 118.4(6) . .
N2 C2 N1 117.4(6) . .
N3 C2 N1 124.2(7) . .
C2 N2 H2A 120.0 . .
C2 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
C4 N3 C2 113.1(6) . .
O5 N1A O4 121.7(6) . .
O5 N1A O3 119.7(7) . .
O4 N1A O3 118.6(8) . .
N3 C4 N9 127.3(6) . .
N3 C4 C5 127.4(6) . .
N9 C4 C5 105.3(6) . .
O1 C11 O2 126.0(6) . .
O1 C11 C10 123.4(9) . .
O2 C11 C10 109.7(10) . .
C11 O2 H2 109.5 . .
H3WA O3W H3WB 109.5 . .
C10 C9 N9 118.0(8) . .
C10 C9 H9A 107.8 . .
N9 C9 H9A 107.8 . .
C10 C9 H9B 107.8 . .
N9 C9 H9B 107.8 . .
H9A C9 H9B 107.1 . .
C9 C10 C11 118.5(9) . .
C9 C10 H10A 107.7 . .
C11 C10 H10A 107.7 . .
C9 C10 H10B 107.7 . .
C11 C10 H10B 107.7 . .
H10A C10 H10B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1W 2.079(5) .
Co1 O1W 2.079(5) 3_566
Co1 O2W 2.123(5) 3_566
Co1 O2W 2.123(5) .
Co1 N7 2.142(6) 3_566
Co1 N7 2.142(6) .
O4 N1A 1.231(7) .
C8 N7 1.314(8) .
C8 N9 1.361(10) .
C8 H8 0.9300 .
O3 N1A 1.259(9) .
O2W H2WA 0.8651 .
O2W H2WB 0.8642 .
O1W H1WA 0.78(9) .
O1W H1WB 0.79(10) .
N7 C5 1.394(9) .
N9 C4 1.372(9) .
N9 C9 1.465(9) .
C5 C6 1.383(9) .
C5 C4 1.410(9) .
C6 N1 1.330(9) .
C6 H6 0.9300 .
N1 C2 1.377(8) .
C2 N2 1.325(9) .
C2 N3 1.353(8) .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N3 C4 1.312(9) .
N1A O5 1.229(9) .
C11 O1 1.199(11) .
C11 O2 1.312(11) .
C11 C10 1.484(10) .
O2 H2 0.8200 .
O3W H3WA 0.8501 .
O3W H3WB 0.8499 .
C9 C10 1.380(11) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
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
_geom_torsion_site_symmetry_1
N9 C8 N7 C5 -0.6(10) .
N9 C8 N7 Co1 -177.6(5) .
O1W Co1 N7 C8 45.2(7) .
O1W Co1 N7 C8 -134.8(7) 3_566
O2W Co1 N7 C8 136.1(7) 3_566
O2W Co1 N7 C8 -43.9(7) .
N7 Co1 N7 C8 180(44) 3_566
O1W Co1 N7 C5 -130.7(7) .
O1W Co1 N7 C5 49.3(7) 3_566
O2W Co1 N7 C5 -39.8(7) 3_566
O2W Co1 N7 C5 140.2(7) .
N7 Co1 N7 C5 4(42) 3_566
N7 C8 N9 C4 1.4(10) .
N7 C8 N9 C9 -171.9(9) .
C8 N7 C5 C6 -177.9(8) .
Co1 N7 C5 C6 -1.5(12) .
C8 N7 C5 C4 -0.4(8) .
Co1 N7 C5 C4 176.1(5) .
N7 C5 C6 N1 176.3(7) .
C4 C5 C6 N1 -1.1(8) .
C5 C6 N1 C2 0.9(8) .
C6 N1 C2 N2 -179.9(5) .
C6 N1 C2 N3 0.1(9) .
N2 C2 N3 C4 179.3(6) .
N1 C2 N3 C4 -0.7(8) .
C2 N3 C4 N9 -178.1(6) .
C2 N3 C4 C5 0.4(9) .
C8 N9 C4 N3 177.2(7) .
C9 N9 C4 N3 -9.3(13) .
C8 N9 C4 C5 -1.5(8) .
C9 N9 C4 C5 172.0(8) .
C6 C5 C4 N3 0.5(10) .
N7 C5 C4 N3 -177.5(6) .
C6 C5 C4 N9 179.3(6) .
N7 C5 C4 N9 1.2(7) .
C8 N9 C9 C10 -45.8(18) .
C4 N9 C9 C10 142.1(12) .
N9 C9 C10 C11 171.1(11) .
O1 C11 C10 C9 -121.5(13) .
O2 C11 C10 C9 68.6(16) .
