#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:44:50 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179672 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/25/4512526.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_4512526
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            'C32 H32 Cl2 Co2 N14 O2'
_chemical_formula_weight         833.48
_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                98.481(5)
_cell_angle_beta                 109.051(4)
_cell_angle_gamma                111.718(3)
_cell_formula_units_Z            1
_cell_length_a                   9.232(5)
_cell_length_b                   9.681(5)
_cell_length_c                   11.456(5)
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.38
_cell_volume                     856.1(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6678
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_correction_T_min  0.7730
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needleshape
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0459
_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)+(0.0591P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                3139
_reflns_number_total             4166
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg5016498_si_002.cif
_cod_data_source_block           Complex3
_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_database_code               4512526
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
Co1 Co 0.46920(5) 0.33486(5) 0.91787(4) 0.01371(13) Uani 1 1 d .
Cl1 Cl 0.48200(10) 0.18523(9) 1.05503(7) 0.01987(18) Uani 1 1 d .
O1A O 0.6443(3) 0.5530(2) 0.98740(18) 0.0144(4) Uani 1 1 d .
N3A N 0.2780(3) 0.2984(3) 0.7399(2) 0.0152(5) Uani 1 1 d .
C13A C 0.7429(4) 0.3663(4) 0.8267(3) 0.0163(6) Uani 1 1 d .
N7A N 0.1268(4) 0.0842(3) 0.4060(2) 0.0212(6) Uani 1 1 d .
C17A C 1.0502(4) 0.8516(4) 1.0214(3) 0.0193(7) Uani 1 1 d .
H15A H 1.1225 0.9596 1.0656 0.023 Uiso 1 1 calc R
C14A C 0.8362(4) 0.5330(3) 0.8919(3) 0.0148(6) Uani 1 1 d .
N9A N 0.2718(3) 0.0747(3) 0.6039(2) 0.0173(5) Uani 1 1 d .
N6A N -0.0005(4) 0.3342(3) 0.3885(2) 0.0234(6) Uani 1 1 d .
H6AA H -0.0369 0.4063 0.3905 0.028 Uiso 1 1 calc R
H6AB H -0.0243 0.2719 0.3136 0.028 Uiso 1 1 calc R
C8A C 0.2017(4) 0.0105(4) 0.4705(3) 0.0219(7) Uani 1 1 d .
H8A H 0.2074 -0.0789 0.4295 0.026 Uiso 1 1 calc R
N1A N 0.1250(3) 0.4179(3) 0.6130(2) 0.0192(6) Uani 1 1 d .
C16A C 0.9010(4) 0.7777(4) 1.0372(3) 0.0172(6) Uani 1 1 d .
H14A H 0.8738 0.8358 1.0937 0.021 Uiso 1 1 calc R
N1T N 0.6095(4) 0.2660(4) 0.5019(3) 0.0342(8) Uani 1 1 d .
C18A C 1.0950(4) 0.7682(4) 0.9409(3) 0.0198(7) Uani 1 1 d .
H16A H 1.1966 0.8187 0.9290 0.024 Uiso 1 1 calc R
C15A C 0.7888(4) 0.6191(3) 0.9718(3) 0.0139(6) Uani 1 1 d .
C5A C 0.1498(4) 0.2054(4) 0.5037(3) 0.0177(6) Uani 1 1 d .
C6A C 0.0907(4) 0.3193(4) 0.4990(3) 0.0179(6) Uani 1 1 d .
C19A C 0.9896(4) 0.6122(4) 0.8797(3) 0.0173(6) Uani 1 1 d .
H17A H 1.0217 0.5551 0.8266 0.021 Uiso 1 1 calc R
C10A C 0.3534(4) 0.0144(4) 0.7030(3) 0.0190(6) Uani 1 1 d .
H9AA H 0.3196 -0.0969 0.6629 0.023 Uiso 1 1 calc R
H9AB H 0.3109 0.0202 0.7717 0.023 Uiso 1 1 calc R
C4A C 0.2377(4) 0.1989(3) 0.6245(3) 0.0159(6) Uani 1 1 d .
N12A N 0.6032(3) 0.2689(3) 0.8270(2) 0.0148(5) Uani 1 1 d .
C1T C 0.4255(5) 0.3515(5) 0.3295(3) 0.0323(9) Uani 1 1 d .
H23A H 0.4482 0.3382 0.2518 0.049 Uiso 1 1 calc R
H23B H 0.4551 0.4615 0.3657 0.049 Uiso 1 1 calc R
H23C H 0.3038 0.2870 0.3064 0.049 Uiso 1 1 calc R
C11A C 0.5463(4) 0.1033(4) 0.7640(3) 0.0178(6) Uani 1 1 d .
H10A H 0.5944 0.0572 0.8289 0.021 Uiso 1 1 calc R
H10B H 0.5899 0.0941 0.6963 0.021 Uiso 1 1 calc R
C2A C 0.2151(4) 0.4022(4) 0.7237(3) 0.0177(6) Uani 1 1 d .
H2A H 0.2375 0.4740 0.8011 0.021 Uiso 1 1 calc R
C2T C 0.5299(5) 0.3032(4) 0.4266(3) 0.0287(8) Uani 1 1 d .
H11A H 0.792(4) 0.321(4) 0.781(3) 0.011(8) 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'
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'
Cl Cl 0.1484 0.1585 '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'
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
O1A Co1 N12A 91.93(10) . .
O1A Co1 N3A 110.27(9) . .
N12A Co1 N3A 91.51(10) . .
O1A Co1 O1A 78.22(10) . 2_667
N12A Co1 O1A 169.39(9) . 2_667
N3A Co1 O1A 88.28(9) . 2_667
O1A Co1 Cl1 116.72(7) . .
N12A Co1 Cl1 96.58(7) . .
N3A Co1 Cl1 131.88(8) . .
O1A Co1 Cl1 91.43(6) 2_667 .
C15A O1A Co1 129.62(18) . .
C15A O1A Co1 128.37(18) . 2_667
Co1 O1A Co1 101.78(10) . 2_667
C2A N3A C4A 111.8(2) . .
C2A N3A Co1 120.6(2) . .
C4A N3A Co1 125.37(19) . .
N12A C13A C14A 127.9(3) . .
C8A N7A C5A 103.3(2) . .
C16A C17A C18A 120.3(3) . .
C19A C14A C15A 118.4(3) . .
C19A C14A C13A 116.5(3) . .
C15A C14A C13A 125.1(3) . .
C4A N9A C8A 105.6(2) . .
C4A N9A C10A 126.8(2) . .
C8A N9A C10A 127.5(3) . .
N7A C8A N9A 113.9(3) . .
C2A N1A C6A 118.4(3) . .
C17A C16A C15A 121.7(3) . .
C19A C18A C17A 118.7(3) . .
O1A C15A C16A 119.8(3) . .
O1A C15A C14A 122.1(3) . .
C16A C15A C14A 118.0(3) . .
C4A C5A N7A 110.6(3) . .
C4A C5A C6A 117.6(3) . .
N7A C5A C6A 131.6(3) . .
N6A C6A N1A 118.3(3) . .
N6A C6A C5A 123.3(3) . .
N1A C6A C5A 118.3(3) . .
C18A C19A C14A 122.8(3) . .
N9A C10A C11A 112.8(3) . .
N9A C4A N3A 128.0(3) . .
N9A C4A C5A 106.6(3) . .
N3A C4A C5A 125.4(3) . .
C13A N12A C11A 116.3(2) . .
C13A N12A Co1 123.2(2) . .
C11A N12A Co1 120.5(2) . .
N12A C11A C10A 111.2(2) . .
N1A C2A N3A 128.4(3) . .
N1T C2T C1T 179.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1A 1.961(2) .
Co1 N12A 2.062(2) .
Co1 N3A 2.091(2) .
Co1 O1A 2.166(2) 2_667
Co1 Cl1 2.2930(11) .
O1A C15A 1.334(4) .
O1A Co1 2.166(2) 2_667
N3A C2A 1.341(4) .
N3A C4A 1.360(4) .
C13A N12A 1.287(4) .
C13A C14A 1.448(4) .
N7A C8A 1.312(4) .
N7A C5A 1.396(4) .
C17A C16A 1.382(4) .
C17A C18A 1.396(4) .
C14A C19A 1.404(4) .
C14A C15A 1.425(4) .
N9A C4A 1.358(4) .
N9A C8A 1.384(4) .
N9A C10A 1.470(4) .
N6A C6A 1.334(4) .
N1A C2A 1.336(4) .
N1A C6A 1.362(4) .
C16A C15A 1.403(4) .
N1T C2T 1.135(4) .
C18A C19A 1.369(4) .
C5A C4A 1.381(4) .
C5A C6A 1.401(4) .
C10A C11A 1.509(4) .
N12A C11A 1.468(4) .
C1T C2T 1.474(5) .
