#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/08/7000862.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_7000862
loop_
_publ_author_name
'Reed, Julie E.'
'White, Andrew J. P.'
'Neidle, Stephen'
'Vilar, Ramón'
_publ_section_title
;
 Effect of metal coordination on the interaction of substituted
 phenanthroline and pyridine ligands with quadruplex DNA
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              2558
_journal_page_last               2568
_journal_paper_doi               10.1039/b820086f
_journal_year                    2009
_chemical_formula_moiety         'C18 H12 N4 O, C H2 Cl2, H2 O'
_chemical_formula_sum            'C19 H16 Cl2 N4 O2'
_chemical_formula_weight         403.26
_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                95.453(2)
_cell_angle_beta                 96.174(2)
_cell_angle_gamma                97.0910(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0384(3)
_cell_length_b                   9.2870(3)
_cell_length_c                   10.8833(3)
_cell_measurement_reflns_used    8844
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     895.85(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18498
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.00071
_exptl_absorpt_correction_T_min  0.97119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sortav
_exptl_crystal_colour            'Light yellow'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blades
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0407
_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)+(0.0555P)²+0.1479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1046
_reflns_number_gt                3136
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820086f.txt
_cod_data_source_block           Compound_L1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000862
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.36614(15) 0.10067(14) 0.18268(12) 0.0211(3) Uani 1 1 d . . .
C2 C 0.28055(19) -0.02133(17) 0.13168(15) 0.0232(3) Uani 1 1 d . . .
H2A H 0.1750 -0.0209 0.1191 0.028 Uiso 1 1 calc R . .
C3 C 0.3367(2) -0.15066(18) 0.09539(15) 0.0259(4) Uani 1 1 d . . .
H3A H 0.2707 -0.2348 0.0584 0.031 Uiso 1 1 calc R . .
C4 C 0.4881(2) -0.15359(18) 0.11416(15) 0.0264(4) Uani 1 1 d . . .
H4A H 0.5286 -0.2405 0.0912 0.032 Uiso 1 1 calc R . .
C5 C 0.58374(18) -0.02683(17) 0.16775(14) 0.0224(3) Uani 1 1 d . . .
C6 C 0.7434(2) -0.02153(19) 0.18852(16) 0.0268(4) Uani 1 1 d . . .
H6A H 0.7874 -0.1066 0.1664 0.032 Uiso 1 1 calc R . .
C7 C 0.83282(19) 0.10188(19) 0.23890(16) 0.0262(4) Uani 1 1 d . . .
H7A H 0.9387 0.1029 0.2503 0.031 Uiso 1 1 calc R . .
C8 C 0.76970(18) 0.23144(18) 0.27538(14) 0.0220(3) Uani 1 1 d . . .
C9 C 0.85908(18) 0.35874(18) 0.33475(15) 0.0234(4) Uani 1 1 d . . .
H9A H 0.9651 0.3625 0.3495 0.028 Uiso 1 1 calc R . .
C10 C 0.79182(18) 0.47715(18) 0.37103(15) 0.0230(3) Uani 1 1 d . . .
H10A H 0.8496 0.5630 0.4143 0.028 Uiso 1 1 calc R . .
C11 C 0.63541(17) 0.46917(17) 0.34303(14) 0.0193(3) Uani 1 1 d . . .
N12 N 0.54679(14) 0.35120(14) 0.28737(12) 0.0183(3) Uani 1 1 d . . .
C13 C 0.61256(17) 0.23140(17) 0.25544(14) 0.0191(3) Uani 1 1 d . . .
C14 C 0.51688(17) 0.09896(17) 0.20034(14) 0.0195(3) Uani 1 1 d . . .
C15 C 0.56263(17) 0.60318(16) 0.37469(14) 0.0195(3) Uani 1 1 d . . .
O15 O 0.64038(13) 0.72061(12) 0.41330(11) 0.0263(3) Uani 1 1 d . . .
N16 N 0.41117(14) 0.58340(14) 0.35541(12) 0.0195(3) Uani 1 1 d D . .
H16 H 0.3669(19) 0.4918(8) 0.3294(17) 0.029(5) Uiso 1 1 d D . .
C17 C 0.31466(17) 0.69088(16) 0.36997(14) 0.0187(3) Uani 1 1 d . . .
N18 N 0.17712(15) 0.64872(14) 0.30916(12) 0.0215(3) Uani 1 1 d . . .
C19 C 0.07649(19) 0.74284(18) 0.31990(15) 0.0244(4) Uani 1 1 d . . .
H19A H -0.0215 0.7154 0.2768 0.029 Uiso 1 1 calc R . .
C20 C 0.10755(19) 0.87746(18) 0.39019(15) 0.0261(4) Uani 1 1 d . . .
H20A H 0.0324 0.9400 0.3962 0.031 Uiso 1 1 calc R . .
C21 C 0.2506(2) 0.91852(17) 0.45146(15) 0.0254(4) Uani 1 1 d . . .
H21A H 0.2754 1.0106 0.5001 0.031 Uiso 1 1 calc R . .
C22 C 0.35755(19) 0.82509(17) 0.44179(15) 0.0225(3) Uani 1 1 d . . .
H22A H 0.4569 0.8514 0.4827 0.027 Uiso 1 1 calc R . .
C30 C 0.2120(2) 0.39447(19) 0.07199(16) 0.0286(4) Uani 1 1 d . . .
H30A H 0.2906 0.3442 0.1136 0.034 Uiso 1 1 calc R . .
H30B H 0.1898 0.4731 0.1325 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.27963(6) 0.47180(5) -0.05699(4) 0.03934(16) Uani 1 1 d . . .
Cl2 Cl 0.04819(5) 0.26881(6) 0.02594(5) 0.04289(16) Uani 1 1 d . . .
O40 O 0.20960(13) 0.28037(13) 0.34112(11) 0.0273(3) Uani 1 1 d D . .
H40A H 0.265(2) 0.227(2) 0.2957(18) 0.049(6) Uiso 1 1 d D . .
H40B H 0.249(3) 0.279(3) 0.4204(8) 0.071(8) Uiso 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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
C2 N1 C14 117.66(14) . . ?
N1 C2 C3 123.85(16) . . ?
C4 C3 C2 118.78(15) . . ?
C3 C4 C5 119.55(15) . . ?
C4 C5 C14 117.63(15) . . ?
C4 C5 C6 122.53(15) . . ?
C14 C5 C6 119.84(15) . . ?
C7 C6 C5 121.38(15) . . ?
C6 C7 C8 120.70(15) . . ?
C9 C8 C13 118.21(14) . . ?
C9 C8 C7 121.99(15) . . ?
C13 C8 C7 119.77(15) . . ?
C10 C9 C8 119.27(15) . . ?
C9 C10 C11 118.57(15) . . ?
N12 C11 C10 124.09(14) . . ?
N12 C11 C15 117.30(13) . . ?
C10 C11 C15 118.60(14) . . ?
C11 N12 C13 117.49(13) . . ?
N12 C13 C8 122.28(14) . . ?
N12 C13 C14 118.35(13) . . ?
C8 C13 C14 119.37(14) . . ?
N1 C14 C5 122.53(14) . . ?
N1 C14 C13 118.55(13) . . ?
C5 C14 C13 118.93(14) . . ?
O15 C15 N16 124.55(14) . . ?
O15 C15 C11 120.36(14) . . ?
N16 C15 C11 115.08(13) . . ?
C15 N16 C17 127.20(13) . . ?
N18 C17 C22 123.78(14) . . ?
N18 C17 N16 112.62(13) . . ?
C22 C17 N16 123.58(14) . . ?
C17 N18 C19 116.84(13) . . ?
N18 C19 C20 123.70(15) . . ?
C21 C20 C19 118.24(15) . . ?
C20 C21 C22 119.72(15) . . ?
C21 C22 C17 117.72(15) . . ?
Cl2 C30 Cl1 111.30(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C2 1.327(2) . ?
N1 C14 1.358(2) . ?
C2 C3 1.400(2) . ?
C3 C4 1.365(2) . ?
C4 C5 1.408(2) . ?
C5 C14 1.413(2) . ?
C5 C6 1.430(2) . ?
C6 C7 1.351(3) . ?
C7 C8 1.435(2) . ?
C8 C9 1.405(2) . ?
C8 C13 1.413(2) . ?
C9 C10 1.367(2) . ?
C10 C11 1.405(2) . ?
C11 N12 1.327(2) . ?
C11 C15 1.506(2) . ?
N12 C13 1.359(2) . ?
C13 C14 1.451(2) . ?
C15 O15 1.2328(18) . ?
C15 N16 1.349(2) . ?
N16 C17 1.413(2) . ?
C17 N18 1.338(2) . ?
C17 C22 1.395(2) . ?
N18 C19 1.343(2) . ?
C19 C20 1.383(2) . ?
C20 C21 1.381(2) . ?
C21 C22 1.382(2) . ?
C30 Cl2 1.7629(18) . ?
C30 Cl1 1.7685(18) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652586
