#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512525.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_4512525
loop_
_publ_author_name
Pratibha,
'Verma, Sandeep'
_publ_section_title
;
 Imine Component Based Modified Adenine Nucleobase--Metal Frameworks
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              510
_journal_paper_doi               10.1021/cg5016498
_journal_volume                  15
_journal_year                    2015
_chemical_formula_sum            'C30 H30 N14 O12 Zn2'
_chemical_formula_weight         909.44
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                116.158(5)
_cell_angle_beta                 93.181(5)
_cell_angle_gamma                104.923(5)
_cell_formula_units_Z            1
_cell_length_a                   8.950(5)
_cell_length_b                   10.672(5)
_cell_length_c                   11.648(5)
_cell_measurement_reflns_used    3440
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.18
_cell_volume                     946.4(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 Advance diffractometer'
_diffrn_measurement_method       θ/2θ
_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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5117
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    1.347
_exptl_absorpt_correction_T_max  0.774
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blockshape
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.707
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3440
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0609
_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)+(0.1700P)²+1.1500P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1729
_refine_ls_wR_factor_ref         0.2377
_reflns_number_gt                2528
_reflns_number_total             3440
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5016498_si_002.cif
_cod_data_source_block           Complex2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4512523--4512528.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4512525
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.94499(8) 0.40414(7) 0.07368(6) 0.0393(3) Uani 1 1 d .
N3A N 0.9714(6) 0.5549(5) 0.2717(5) 0.0386(11) Uani 1 1 d .
O1A O 0.8516(5) 0.4627(5) -0.0483(4) 0.0397(10) Uani 1 1 d .
N9A N 0.8184(7) 0.3985(6) 0.3566(5) 0.0440(12) Uani 1 1 d .
C10A C 0.8226(8) 0.2518(7) 0.2579(6) 0.0453(15) Uani 1 1 d .
H10A H 0.9269 0.2615 0.2368 0.054 Uiso 1 1 calc R
H10B H 0.8032 0.1851 0.2951 0.054 Uiso 1 1 calc R
N1A N 1.0163(6) 0.8107(6) 0.4139(5) 0.0465(13) Uani 1 1 d .
C6A C 0.9346(8) 0.7843(7) 0.4996(6) 0.0449(15) Uani 1 1 d .
N1N N 1.0433(8) 0.1607(7) -0.0432(7) 0.0565(15) Uani 1 1 d .
C15A C 0.7022(7) 0.4202(7) -0.1073(6) 0.0391(14) Uani 1 1 d .
C16A C 0.6649(8) 0.4593(8) -0.2014(7) 0.0479(16) Uani 1 1 d .
H16A H 0.7456 0.5130 -0.2244 0.057 Uiso 1 1 calc R
O1N O 1.0576(6) 0.2542(5) 0.0680(5) 0.0607(13) Uani 1 1 d .
N7A N 0.7837(8) 0.5748(7) 0.5409(6) 0.0545(15) Uani 1 1 d .
C5A C 0.8699(8) 0.6368(7) 0.4744(6) 0.0423(14) Uani 1 1 d .
C4A C 0.8929(7) 0.5310(7) 0.3601(6) 0.0412(14) Uani 1 1 d .
N12A N 0.7237(6) 0.2773(6) 0.0708(5) 0.0431(12) Uani 1 1 d .
N6A N 0.9199(8) 0.8995(6) 0.6035(6) 0.0620(17) Uani 1 1 d .
H6AA H 0.9617 0.9871 0.6143 0.074 Uiso 1 1 calc R
H6AB H 0.8687 0.8862 0.6596 0.074 Uiso 1 1 calc R
C8A C 0.7555(10) 0.4323(8) 0.4674(7) 0.0561(18) Uani 1 1 d .
H8A H 0.6988 0.3618 0.4885 0.067 Uiso 1 1 calc R
C2A C 1.0300(8) 0.6986(7) 0.3095(6) 0.0422(14) Uani 1 1 d .
H2A H 1.0886 0.7227 0.2545 0.051 Uiso 1 1 calc R
O1W O 1.2900(8) 0.2060(8) 0.2342(7) 0.0876(19) Uani 1 1 d G
H1WA H 1.2537 0.2780 0.2623 0.131 Uiso 1 1 d G
H1WB H 1.2154 0.1267 0.1868 0.131 Uiso 1 1 d G
C11A C 0.7036(9) 0.1878(8) 0.1360(7) 0.0540(17) Uani 1 1 d .
H11A H 0.7098 0.0917 0.0766 0.065 Uiso 1 1 calc R
H11B H 0.5992 0.1740 0.1570 0.065 Uiso 1 1 calc R
C17A C 0.5098(9) 0.4204(9) -0.2621(8) 0.0604(19) Uani 1 1 d .
H17A H 0.4875 0.4476 -0.3252 0.073 Uiso 1 1 calc R
C14A C 0.5815(8) 0.3377(8) -0.0738(7) 0.0500(16) Uani 1 1 d .
O2N O 1.1189(10) 0.0690(8) -0.0651(8) 0.105(3) Uani 1 1 d .
C19A C 0.4231(9) 0.2992(10) -0.1392(9) 0.070(2) Uani 1 1 d .
H19A H 0.3407 0.2433 -0.1195 0.084 Uiso 1 1 calc R
C18A C 0.3902(9) 0.3417(10) -0.2285(9) 0.070(2) Uani 1 1 d .
H18A H 0.2861 0.3175 -0.2672 0.084 Uiso 1 1 calc R
O3N O 0.9609(12) 0.1542(8) -0.1325(6) 0.112(3) Uani 1 1 d .
C13A C 0.5960(8) 0.2723(8) 0.0093(7) 0.0516(17) Uani 1 1 d .
H13A H 0.5020 0.2202 0.0201 0.062 Uiso 1 1 calc R
O1M O 1.4941(14) 0.1038(17) 0.3320(18) 0.216(7) Uani 1 1 d D
C1M C 1.440(2) 0.0000(18) 0.362(2) 0.172(7) Uani 1 1 d 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'
H H 0.0000 0.0000 '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'
Zn Zn 0.2839 1.4301 '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
O1A Zn1 N12A 91.53(19) .
O1A Zn1 O1N 139.3(2) .
N12A Zn1 O1N 94.8(2) .
O1A Zn1 N3A 113.16(18) .
N12A Zn1 N3A 92.2(2) .
O1N Zn1 N3A 106.8(2) .
O1A Zn1 O1A 77.81(17) 2_765
N12A Zn1 O1A 169.22(18) 2_765
O1N Zn1 O1A 92.36(19) 2_765
N3A Zn1 O1A 93.48(19) 2_765
C2A N3A C4A 111.2(5) .
C2A N3A Zn1 118.7(4) .
C4A N3A Zn1 126.8(4) .
C15A O1A Zn1 129.3(4) .
C15A O1A Zn1 128.3(4) 2_765
Zn1 O1A Zn1 102.19(17) 2_765
C8A N9A C4A 106.1(5) .
C8A N9A C10A 128.1(6) .
C4A N9A C10A 125.5(5) .
C11A C10A N9A 112.4(5) .
C2A N1A C6A 118.9(6) .
N6A C6A N1A 117.9(6) .
N6A C6A C5A 123.7(6) .
N1A C6A C5A 118.4(6) .
O3N N1N O1N 121.4(7) .
O3N N1N O2N 120.0(7) .
O1N N1N O2N 118.5(8) .
O1A C15A C16A 120.1(6) .
O1A C15A C14A 120.5(6) .
C16A C15A C14A 119.3(6) .
C15A C16A C17A 121.6(7) .
N1N O1N Zn1 110.7(5) .
C8A N7A C5A 103.9(6) .
N7A C5A C4A 111.6(6) .
N7A C5A C6A 132.5(6) .
C4A C5A C6A 115.9(6) .
N3A C4A C5A 126.6(6) .
N3A C4A N9A 128.4(6) .
C5A C4A N9A 105.1(6) .
C13A N12A C11A 115.9(6) .
C13A N12A Zn1 122.0(5) .
C11A N12A Zn1 122.1(4) .
N7A C8A N9A 113.3(6) .
N1A C2A N3A 129.0(6) .
N12A C11A C10A 113.8(6) .
C18A C17A C16A 119.6(7) .
C15A C14A C19A 117.3(6) .
C15A C14A C13A 128.0(6) .
C19A C14A C13A 114.4(6) .
C18A C19A C14A 122.0(8) .
C19A C18A C17A 120.1(7) .
N12A C13A C14A 127.9(7) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1A 2.007(4) .
Zn1 N12A 2.081(6) .
Zn1 O1N 2.080(5) .
Zn1 N3A 2.107(5) .
Zn1 O1A 2.126(4) 2_765
N3A C2A 1.336(8) .
N3A C4A 1.356(8) .
O1A C15A 1.333(7) .
O1A Zn1 2.126(4) 2_765
N9A C8A 1.374(9) .
N9A C4A 1.380(8) .
N9A C10A 1.491(8) .
C10A C11A 1.489(10) .
N1A C2A 1.317(8) .
N1A C6A 1.355(9) .
C6A N6A 1.335(8) .
C6A C5A 1.416(9) .
N1N O3N 1.206(9) .
N1N O1N 1.211(8) .
N1N O2N 1.274(9) .
C15A C16A 1.387(9) .
C15A C14A 1.398(9) .
C16A C17A 1.391(9) .
N7A C8A 1.319(9) .
N7A C5A 1.374(9) .
C5A C4A 1.384(8) .
N12A C13A 1.291(8) .
N12A C11A 1.445(9) .
C17A C18A 1.371(11) .
C14A C19A 1.436(10) .
C14A C13A 1.438(10) .
C19A C18A 1.351(11) .
O1M C1M 1.289(14) .
