#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/20/8102062.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_8102062
loop_
_publ_author_name
'Zhou, T.'
'Zhao, L.'
'Guo, J.-X.'
_publ_section_title
;
Crystal structure of bis(lomefloxacin) 1,4-benzenedicarboxylate dihydrate, 
(C₁₇H₁₉F₂N₃O₃)₂[C₈H₆O₄] · 2H₂O
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              495
_journal_page_last               496
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C42 H44 F4 N6 O10, 2(H2 O)'
_chemical_formula_structural     '(C17H19F2N3O3)2[C8H6O4] &#x00B7; 2H2O'
_chemical_formula_sum            'C42 H48 F4 N6 O12'
_chemical_formula_weight         904.86
_chemical_name_systematic
; 
bis(lomefloxacin) 1,4-benzenedicarboxylate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                97.89(3)
_cell_angle_beta                 113.34(3)
_cell_angle_gamma                104.05(3)
_cell_formula_units_Z            1
_cell_length_a                   9.5342(19)
_cell_length_b                   11.315(2)
_cell_length_c                   11.327(2)
_cell_measurement_reflns_used    8111
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.14
_cell_volume                     1050.3(5)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku Corporation, 2002)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       omega
_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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8111
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    NONE
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3607
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0662
_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)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1876
_refine_ls_wR_factor_ref         0.2123
_reflns_number_gt                1944
_reflns_number_total             3607
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1895.cff
_cod_data_source_block           lomefloxacin(1,4-bdc)
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               8102062
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1538(5) -0.1572(6) 0.9600(4) 0.1109(14) Uani 1 2 i d . . .
C2 C 0.2295(4) -0.0625(4) 0.9056(3) 0.0785(9) Uani 1 2 i d . . .
C3 C 0.3339(4) -0.0858(3) 0.8537(3) 0.0709(8) Uani 1 2 i d . . .
C4 C 0.4022(3) 0.0143(3) 0.8037(3) 0.0621(7) Uani 1 2 i d . . .
C5 C 0.5053(4) -0.0062(3) 0.7504(3) 0.0773(9) Uani 1 2 i d . . .
H5A H 0.5266 -0.0823 0.7448 0.093 Uiso 1 2 i calc R . .
C6 C 0.5747(4) 0.0861(3) 0.7067(4) 0.0798(9) Uani 1 2 i d . . .
C7 C 0.5509(4) 0.2033(3) 0.7158(3) 0.0650(7) Uani 1 2 i d . . .
C8 C 0.4457(3) 0.2193(3) 0.7670(3) 0.0599(7) Uani 1 2 i d . . .
C9 C 0.3661(3) 0.1263(3) 0.8099(3) 0.0606(7) Uani 1 2 i d . . .
C10 C 0.1945(4) 0.0457(4) 0.9039(3) 0.0858(10) Uani 1 2 i d . . .
H10A H 0.1202 0.0556 0.9351 0.103 Uiso 1 2 i calc R . .
C11 C 0.8089(4) 0.3520(3) 0.7614(4) 0.0870(10) Uani 1 2 i d . . .
H11A H 0.8549 0.2917 0.7350 0.104 Uiso 1 2 i calc R . .
H11B H 0.8355 0.3607 0.8549 0.104 Uiso 1 2 i calc R . .
C12 C 0.8795(5) 0.4762(4) 0.7424(4) 0.0958(11) Uani 1 2 i d . . .
H12A H 0.8410 0.5384 0.7763 0.115 Uiso 1 2 i calc R . .
H12B H 0.9963 0.5039 0.7922 0.115 Uiso 1 2 i calc R . .
C13 C 0.6576(4) 0.4122(3) 0.5165(3) 0.0849(10) Uani 1 2 i d . . .
H13A H 0.6087 0.4712 0.5430 0.102 Uiso 1 2 i calc R . .
C14 C 0.5902(4) 0.2889(3) 0.5421(3) 0.0818(9) Uani 1 2 i d . . .
H14A H 0.4734 0.2581 0.4915 0.098 Uiso 1 2 i calc R . .
H14B H 0.6321 0.2267 0.5130 0.098 Uiso 1 2 i calc R . .
C15 C 0.6263(7) 0.4083(5) 0.3781(4) 0.1324(17) Uani 1 2 i d . . .
H15A H 0.6742 0.4911 0.3726 0.199 Uiso 1 2 i calc R . .
H15B H 0.5118 0.3802 0.3223 0.199 Uiso 1 2 i calc R . .
H15C H 0.6726 0.3509 0.3487 0.199 Uiso 1 2 i calc R . .
C16 C 0.2091(4) 0.2556(4) 0.8733(4) 0.0883(11) Uani 1 2 i d . . .
H16A H 0.1037 0.2328 0.8725 0.106 Uiso 1 2 i calc R . .
H16B H 0.2006 0.2900 0.7978 0.106 Uiso 1 2 i calc R . .
C17 C 0.3301(6) 0.3542(4) 1.0004(4) 0.1203(15) Uani 1 2 i d . . .
H17A H 0.3230 0.3268 1.0750 0.180 Uiso 1 2 i calc R . .
H17B H 0.3075 0.4323 0.9989 0.180 Uiso 1 2 i calc R . .
H17C H 0.4370 0.3664 1.0084 0.180 Uiso 1 2 i calc R . .
C18 C 0.9536(4) 0.7448(3) 0.5280(4) 0.0780(9) Uani 1 2 i d . . .
C19 C 0.9765(3) 0.8775(2) 0.5146(2) 0.0568(7) Uani 1 2 i d . . .
C20 C 0.9001(4) 0.9515(2) 0.5537(3) 0.0648(8) Uani 1 2 i d . . .
H20A H 0.8326 0.9197 0.5909 0.078 Uiso 1 2 i calc R . .
C21 C 1.0781(4) 0.9288(3) 0.4613(3) 0.0674(8) Uani 1 2 i d . . .
H21A H 1.1324 0.8807 0.4353 0.081 Uiso 1 2 i calc R . .
F1 F 0.6721(3) 0.0655(2) 0.6535(3) 0.1218(9) Uani 1 2 i d U . .
F2 F 0.4205(2) 0.33147(17) 0.77404(19) 0.0868(6) Uani 1 2 i d . . .
N1 N 0.2576(3) 0.1417(3) 0.8608(2) 0.0716(7) Uani 1 2 i d . . .
N2 N 0.6343(3) 0.3056(2) 0.6826(2) 0.0697(7) Uani 1 2 i d . . .
N3 N 0.8338(3) 0.4665(2) 0.5999(3) 0.0759(7) Uani 1 2 i d . . .
H4 H 0.8538 0.5478 0.5876 0.073(8) Uiso 1 2 i d R . .
H5 H 0.8793 0.4145 0.5655 0.124(14) Uiso 1 2 i d R . .
O1 O 0.0620(5) -0.1422(4) 1.0062(4) 0.1653(16) Uani 1 2 i d U . .
O2 O 0.1938(4) -0.2585(3) 0.9580(3) 0.1229(11) Uani 1 2 i d U . .
H3 H 0.2921 -0.2393 0.9863 0.148 Uiso 1 2 i d R . .
O3 O 0.3732(3) -0.1844(2) 0.8537(2) 0.0946(8) Uani 1 2 i d . . .
O4 O 1.0031(4) 0.6759(2) 0.4707(4) 0.1283(11) Uani 1 2 i d . . .
O5 O 0.8798(4) 0.7086(2) 0.5928(3) 0.1067(9) Uani 1 2 i d . . .
O1W O 0.7577(4) 0.7947(4) 0.7599(3) 0.1475(13) Uani 1 2 i d . . .
H1 H 0.8032 0.7884 0.7093 0.221 Uiso 1 2 i d R . .
H2 H 0.8267 0.8484 0.8328 0.221 Uiso 1 2 i d 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'
F F 0.0171 0.0103 '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
O1 C1 O2 120.7(4) . . ?
O1 C1 C2 123.6(5) . . ?
O2 C1 C2 115.6(4) . . ?
C10 C2 C3 119.7(3) . . ?
C10 C2 C1 119.5(4) . . ?
C3 C2 C1 120.7(4) . . ?
O3 C3 C2 122.9(3) . . ?
O3 C3 C4 121.0(3) . . ?
C2 C3 C4 116.0(3) . . ?
C5 C4 C9 121.2(3) . . ?
C5 C4 C3 117.5(3) . . ?
C9 C4 C3 121.3(3) . . ?
C6 C5 C4 119.1(3) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
F1 C6 C5 119.1(3) . . ?
F1 C6 C7 117.8(3) . . ?
C5 C6 C7 123.0(3) . . ?
C8 C7 C6 116.1(3) . . ?
C8 C7 N2 119.9(3) . . ?
C6 C7 N2 124.0(3) . . ?
F2 C8 C7 116.3(2) . . ?
F2 C8 C9 120.1(2) . . ?
C7 C8 C9 123.6(3) . . ?
C4 C9 N1 119.4(3) . . ?
C4 C9 C8 116.9(3) . . ?
N1 C9 C8 123.8(3) . . ?
C2 C10 N1 126.0(3) . . ?
C2 C10 H10A 117.0 . . ?
N1 C10 H10A 117.0 . . ?
N2 C11 C12 110.6(3) . . ?
N2 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N3 C12 C11 110.5(3) . . ?
N3 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C15 C13 N3 107.6(3) . . ?
C15 C13 C14 116.1(3) . . ?
N3 C13 C14 110.9(3) . . ?
C15 C13 H13A 107.3 . . ?
N3 C13 H13A 107.3 . . ?
C14 C13 H13A 107.3 . . ?
N2 C14 C13 110.3(3) . . ?
N2 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
N2 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 110.9(3) . . ?
N1 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O4 C18 O5 123.5(3) . . ?
O4 C18 C19 118.8(3) . . ?
O5 C18 C19 117.6(3) . . ?
C20 C19 C21 117.9(2) . . ?
C20 C19 C18 122.2(3) . . ?
C21 C19 C18 119.9(3) . . ?
C21 C20 C19 120.8(3) 2_776 . ?
C21 C20 H20A 119.6 2_776 . ?
C19 C20 H20A 119.6 . . ?
C20 C21 C19 121.2(2) 2_776 . ?
C20 C21 H21A 119.4 2_776 . ?
C19 C21 H21A 119.4 . . ?
C10 N1 C9 117.5(3) . . ?
C10 N1 C16 117.5(3) . . ?
C9 N1 C16 125.0(3) . . ?
C7 N2 C14 115.4(2) . . ?
C7 N2 C11 115.2(2) . . ?
C14 N2 C11 111.0(2) . . ?
C12 N3 C13 112.3(2) . . ?
C12 N3 H4 108.8 . . ?
C13 N3 H4 101.0 . . ?
C12 N3 H5 112.4 . . ?
C13 N3 H5 105.9 . . ?
H4 N3 H5 115.9 . . ?
C1 O2 H3 109.4 . . ?
H1 O1W H2 107.7 . . ?
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
C1 O1 1.216(5) . ?
C1 O2 1.294(6) . ?
C1 C2 1.485(5) . ?
C2 C10 1.346(5) . ?
C2 C3 1.398(5) . ?
C3 O3 1.260(4) . ?
C3 C4 1.462(4) . ?
C4 C5 1.388(4) . ?
C4 C9 1.391(4) . ?
C5 C6 1.357(4) . ?
C5 H5A 0.9300 . ?
C6 F1 1.338(3) . ?
C6 C7 1.396(4) . ?
C7 C8 1.378(4) . ?
C7 N2 1.421(3) . ?
C8 F2 1.345(3) . ?
C8 C9 1.401(4) . ?
C9 N1 1.402(4) . ?
C10 N1 1.357(4) . ?
C10 H10A 0.9300 . ?
C11 N2 1.454(4) . ?
C11 C12 1.487(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.476(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C15 1.467(5) . ?
C13 N3 1.475(4) . ?
C13 C14 1.505(5) . ?
C13 H13A 0.9800 . ?
C14 N2 1.447(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N1 1.478(4) . ?
C16 C17 1.505(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 O4 1.238(4) . ?
C18 O5 1.246(4) . ?
C18 C19 1.502(4) . ?
C19 C20 1.370(4) . ?
C19 C21 1.388(4) . ?
C20 C21 1.364(4) 2_776 ?
C20 H20A 0.9300 . ?
C21 C20 1.364(4) 2_776 ?
C21 H21A 0.9300 . ?
N3 H4 0.9344 . ?
N3 H5 0.9386 . ?
O2 H3 0.8200 . ?
O1W H1 0.8500 . ?
O1W H2 0.8500 . ?
