#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:20:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179686 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/08/7000865.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_7000865
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_absolute_configuration unk
_chemical_formula_moiety         'C23 H23 N3 O4, H2 O'
_chemical_formula_sum            'C23 H25 N3 O5'
_chemical_formula_weight         423.46
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.24730(10)
_cell_length_b                   9.24730(10)
_cell_length_c                   23.1554(9)
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     1980.08(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0882
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4477
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  1.06279
_exptl_absorpt_correction_T_min  0.88228
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sortav
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.176
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.1(15)
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         2256
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0483
_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)+(0.0285P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1019
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                1801
_reflns_number_total             2256
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820086f.txt
_cod_data_source_block           Compound_L7
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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      P4(1)2(1)2
_cod_database_code               7000865
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.42768(17) 0.42768(17) 0.0000 0.0248(5) Uani 1 2 d S . .
C2 C 1.4172(2) 0.5454(2) 0.03375(8) 0.0258(5) Uani 1 1 d . . .
C3 C 1.5209(2) 0.6538(2) 0.03525(9) 0.0279(5) Uani 1 1 d . . .
H3A H 1.5097 0.7350 0.0600 0.033 Uiso 1 1 calc R . .
C4 C 1.6412(2) 0.6412(2) 0.0000 0.0309(7) Uani 1 2 d S . .
H4A H 1.7138 0.7138 0.0000 0.037 Uiso 1 2 calc SR . .
C5 C 1.2844(2) 0.5627(2) 0.07058(9) 0.0257(5) Uani 1 1 d . . .
O5 O 1.27019(15) 0.67425(14) 0.09971(6) 0.0326(4) Uani 1 1 d . . .
N6 N 1.18705(17) 0.45465(17) 0.06874(7) 0.0244(4) Uani 1 1 d D . .
H6 H 1.205(2) 0.3809(13) 0.0444(6) 0.022(5) Uiso 1 1 d D . .
C7 C 1.0506(2) 0.4580(2) 0.09701(9) 0.0242(4) Uani 1 1 d . . .
C8 C 0.9337(2) 0.3921(2) 0.06989(9) 0.0271(5) Uani 1 1 d . . .
H8A H 0.9471 0.3429 0.0343 0.033 Uiso 1 1 calc R . .
C9 C 0.7968(2) 0.3983(2) 0.09512(9) 0.0288(5) Uani 1 1 d . . .
H9A H 0.7178 0.3521 0.0765 0.035 Uiso 1 1 calc R . .
C10 C 0.7733(2) 0.47084(19) 0.14717(9) 0.0250(5) Uani 1 1 d . . .
C11 C 0.8931(2) 0.5304(2) 0.17478(9) 0.0256(5) Uani 1 1 d . . .
H11A H 0.8806 0.5761 0.2112 0.031 Uiso 1 1 calc R . .
C12 C 1.0305(2) 0.5249(2) 0.15051(9) 0.0263(5) Uani 1 1 d . . .
H12A H 1.1104 0.5665 0.1702 0.032 Uiso 1 1 calc R . .
C13 C 0.6229(2) 0.4942(2) 0.17127(9) 0.0288(5) Uani 1 1 d . . .
H13A H 0.6314 0.5181 0.2128 0.035 Uiso 1 1 calc R . .
H13B H 0.5794 0.5788 0.1517 0.035 Uiso 1 1 calc R . .
C14 C 0.5213(2) 0.3675(2) 0.16497(9) 0.0297(5) Uani 1 1 d . . .
H14A H 0.5125 0.3401 0.1238 0.036 Uiso 1 1 calc R . .
H14B H 0.5589 0.2833 0.1867 0.036 Uiso 1 1 calc R . .
O15 O 0.38357(14) 0.40951(15) 0.18721(7) 0.0324(4) Uani 1 1 d D . .
H15 H 0.323(2) 0.344(2) 0.1715(11) 0.069(9) Uiso 1 1 d D . .
O20 O 0.32680(14) 0.67320(14) 0.2500 0.0289(5) Uani 1 2 d SD . .
H20A H 0.342(3) 0.6004(18) 0.2249(8) 0.063(9) 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'
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 C2 117.1(2) . 7_645 ?
N1 C2 C3 123.4(2) . . ?
N1 C2 C5 118.34(17) . . ?
C3 C2 C5 118.29(18) . . ?
C4 C3 C2 118.7(2) . . ?
C3 C4 C3 118.9(3) 7_645 . ?
O5 C5 N6 124.37(18) . . ?
O5 C5 C2 118.91(17) . . ?
N6 C5 C2 116.71(18) . . ?
C5 N6 C7 124.26(17) . . ?
C8 C7 C12 119.41(18) . . ?
C8 C7 N6 118.18(17) . . ?
C12 C7 N6 122.41(17) . . ?
C7 C8 C9 119.9(2) . . ?
C8 C9 C10 121.48(19) . . ?
C11 C10 C9 117.55(19) . . ?
C11 C10 C13 120.36(18) . . ?
C9 C10 C13 121.95(17) . . ?
C12 C11 C10 121.80(19) . . ?
C11 C12 C7 119.77(18) . . ?
C14 C13 C10 115.22(17) . . ?
O15 C14 C13 108.04(16) . . ?
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 1.344(2) . ?
N1 C2 1.344(2) 7_645 ?
C2 C3 1.387(3) . ?
C2 C5 1.504(3) . ?
C3 C4 1.384(2) . ?
C4 C3 1.384(2) 7_645 ?
C5 O5 1.239(2) . ?
C5 N6 1.346(2) . ?
N6 C7 1.422(2) . ?
C7 C8 1.390(3) . ?
C7 C12 1.398(3) . ?
C8 C9 1.396(3) . ?
C9 C10 1.396(3) . ?
C10 C11 1.393(3) . ?
C10 C13 1.514(3) . ?
C11 C12 1.390(3) . ?
C13 C14 1.508(3) . ?
C14 O15 1.428(2) . ?
