#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/56/7105633.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_7105633
loop_
_publ_author_name
'Cotton, Graham'
'Maltman, Beatrice'
_publ_section_title
;
 9-Aminoacridine peptide derivatives as versatile reporter systems for use
 in fluorescence lifetime assays
;
_journal_issue                   37
_journal_name_full               'Chemical Communications'
_journal_page_first              6929
_journal_page_last               6931
_journal_paper_doi               10.1039/c0cc01901a
_journal_volume                  46
_journal_year                    2010
_chemical_compound_source        'Beatrice Maltman, Almac Sciences '
_chemical_formula_moiety         '[C16 H15 N2 O2]Cl.MeOH'
_chemical_formula_sum            'C17 H19 Cl N2 O3'
_chemical_formula_weight         334.79
_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_date             08-07-23
_audit_creation_method           SHELXL-97
_cell_angle_alpha                75.196(4)
_cell_angle_beta                 72.166(4)
_cell_angle_gamma                70.339(4)
_cell_formula_units_Z            2
_cell_length_a                   8.6896(6)
_cell_length_b                   9.7414(6)
_cell_length_c                   10.8210(7)
_cell_measurement_reflns_used    4945
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27
_cell_measurement_theta_min      2
_cell_volume                     809.17(9)
_computing_cell_refinement       Saint
_computing_data_collection       Smart
_computing_data_reduction        Saint
_computing_molecular_graphics    'XP, Mercury'
_computing_publication_material  'XCIF, PLATON'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXTL-XS
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'Omega and phi'
_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  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13860
_diffrn_reflns_theta_full        27.02
_diffrn_reflns_theta_max         27.02
_diffrn_reflns_theta_min         2.01
_exptl_absorpt_coefficient_mu    0.253
_exptl_absorpt_correction_T_max  0.9280
_exptl_absorpt_correction_T_min  0.7523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_recrystallization_method
;
>From MeOH/EtOH at 4degC
;
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    'Riding/rotating rigid group (Me and OH)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         3521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0563
_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)+(0.0606P)²+0.5751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                2845
_reflns_number_total             3521
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0cc01901a.txt
_cod_data_source_block           sp8037
_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.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105633
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 0.2720(2) 0.6224(2) 0.24190(18) 0.0262(4) Uani 1 1 d . . .
H1 H 0.2453 0.7161 0.2489 0.031 Uiso 1 1 calc R . .
C2 C 0.1483(3) 0.5518(2) 0.2862(2) 0.0227(4) Uani 1 1 d . . .
C3 C -0.0168(3) 0.6292(2) 0.3431(2) 0.0253(5) Uani 1 1 d . . .
H3 H -0.0419 0.7296 0.3516 0.030 Uiso 1 1 calc R . .
C4 C -0.1412(3) 0.5596(2) 0.3862(2) 0.0242(5) Uani 1 1 d . . .
H4 H -0.2527 0.6131 0.4235 0.029 Uiso 1 1 calc R . .
C5 C -0.1075(3) 0.4091(2) 0.3764(2) 0.0230(4) Uani 1 1 d . . .
C6 C 0.0540(3) 0.3340(2) 0.3221(2) 0.0237(4) Uani 1 1 d . . .
H6 H 0.0781 0.2331 0.3158 0.028 Uiso 1 1 calc R . .
C7 C 0.1865(3) 0.4026(2) 0.2750(2) 0.0223(4) Uani 1 1 d . . .
C8 C 0.3552(3) 0.3259(2) 0.2153(2) 0.0240(4) Uani 1 1 d . . .
C9 C 0.4821(3) 0.4043(2) 0.1723(2) 0.0255(5) Uani 1 1 d . . .
C10 C 0.6526(3) 0.3381(3) 0.1153(2) 0.0324(5) Uani 1 1 d . . .
H10 H 0.6874 0.2376 0.1044 0.039 Uiso 1 1 calc R . .
C11 C 0.7683(3) 0.4168(3) 0.0755(3) 0.0385(6) Uani 1 1 d . . .
H11 H 0.8828 0.3709 0.0375 0.046 Uiso 1 1 calc R . .
C12 C 0.7181(3) 0.5652(3) 0.0908(2) 0.0387(6) Uani 1 1 d . . .
H12 H 0.7993 0.6191 0.0623 0.046 Uiso 1 1 calc R . .
C13 C 0.5548(3) 0.6339(3) 0.1458(2) 0.0330(5) Uani 1 1 d . . .
H13 H 0.5226 0.7346 0.1559 0.040 Uiso 1 1 calc R . .
C14 C 0.4343(3) 0.5537(2) 0.1876(2) 0.0263(5) Uani 1 1 d . . .
C51 C -0.2508(3) 0.3386(2) 0.4262(2) 0.0250(5) Uani 1 1 d . . .
H51A H -0.3325 0.3872 0.3705 0.030 Uiso 1 1 calc R . .
H51B H -0.3096 0.3564 0.5172 0.030 Uiso 1 1 calc R . .
C52 C -0.1945(3) 0.1733(2) 0.4257(2) 0.0295(5) Uani 1 1 d . . .
H52A H -0.1279 0.1554 0.3361 0.035 Uiso 1 1 calc R . .
H52B H -0.1192 0.1243 0.4864 0.035 Uiso 1 1 calc R . .
C53 C -0.3343(3) 0.1031(2) 0.4649(2) 0.0282(5) Uani 1 1 d . . .
O54 O -0.4829(2) 0.17026(18) 0.48627(19) 0.0380(4) Uani 1 1 d . . .
O55 O -0.2781(2) -0.04206(18) 0.4710(2) 0.0397(4) Uani 1 1 d . . .
H55 H -0.3597 -0.0769 0.4871 0.060 Uiso 1 1 calc R . .
N81 N 0.3941(2) 0.1875(2) 0.19870(18) 0.0288(4) Uani 1 1 d . . .
H811 H 0.3158 0.1408 0.2245 0.035 Uiso 1 1 calc R . .
H812 H 0.4983 0.1419 0.1619 0.035 Uiso 1 1 calc R . .
Cl1 Cl 0.17968(9) 0.96243(6) 0.23170(6) 0.0401(2) Uani 1 1 d . . .
O60 O 0.3175(3) 1.0037(2) -0.06614(19) 0.0575(6) Uani 1 1 d . . .
H60 H 0.2816 0.9898 0.0162 0.086 Uiso 1 1 calc R . .
C60 C 0.1870(5) 1.0864(4) -0.1233(4) 0.0674(10) Uani 1 1 d . . .
H601 H 0.1042 1.1531 -0.0645 0.101 Uiso 1 1 calc R . .
H602 H 0.1332 1.0206 -0.1387 0.101 Uiso 1 1 calc R . .
H603 H 0.2301 1.1445 -0.2074 0.101 Uiso 1 1 calc R . .
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
C14 N1 C2 122.56(18) . . ?
N1 C2 C3 119.56(19) . . ?
N1 C2 C7 120.15(19) . . ?
C3 C2 C7 120.29(19) . . ?
C4 C3 C2 119.77(19) . . ?
C3 C4 C5 121.53(19) . . ?
C6 C5 C4 118.34(19) . . ?
C6 C5 C51 122.80(18) . . ?
C4 C5 C51 118.87(19) . . ?
C5 C6 C7 121.93(19) . . ?
C2 C7 C6 118.13(19) . . ?
C2 C7 C8 119.47(19) . . ?
C6 C7 C8 122.38(19) . . ?
N81 C8 C7 121.1(2) . . ?
N81 C8 C9 120.6(2) . . ?
C7 C8 C9 118.33(19) . . ?
C14 C9 C10 118.3(2) . . ?
C14 C9 C8 118.8(2) . . ?
C10 C9 C8 122.9(2) . . ?
C11 C10 C9 120.8(2) . . ?
C10 C11 C12 120.0(2) . . ?
C13 C12 C11 121.3(2) . . ?
C12 C13 C14 119.2(2) . . ?
N1 C14 C9 120.6(2) . . ?
N1 C14 C13 119.1(2) . . ?
C9 C14 C13 120.3(2) . . ?
C5 C51 C52 113.54(18) . . ?
C53 C52 C51 114.63(19) . . ?
O54 C53 O55 123.3(2) . . ?
O54 C53 C52 124.5(2) . . ?
O55 C53 C52 112.1(2) . . ?
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 C14 1.356(3) . ?
N1 C2 1.368(3) . ?
C2 C3 1.405(3) . ?
C2 C7 1.407(3) . ?
C3 C4 1.367(3) . ?
C4 C5 1.420(3) . ?
C5 C6 1.369(3) . ?
C5 C51 1.512(3) . ?
C6 C7 1.419(3) . ?
C7 C8 1.433(3) . ?
C8 N81 1.321(3) . ?
C8 C9 1.445(3) . ?
C9 C14 1.411(3) . ?
C9 C10 1.412(3) . ?
C10 C11 1.367(3) . ?
C11 C12 1.400(4) . ?
C12 C13 1.365(4) . ?
C13 C14 1.411(3) . ?
C51 C52 1.519(3) . ?
C52 C53 1.490(3) . ?
C53 O54 1.214(3) . ?
C53 O55 1.322(3) . ?
O60 C60 1.371(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653220
