#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/73/2207305.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207305
loop_
_publ_author_name
'Mao-Lin Hu'
'Xiao-Qing Cai'
'Zhi-Min Jin'
_publ_section_title
Diaquadibenzimidazolebis(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-acetato)cadmium(II)
_journal_coeditor_code           LH6530
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2411
_journal_page_last               m2413
_journal_paper_doi               10.1107/S1600536805034380
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cd (C6 H4 F N2 O4)2 (C7 H6 N2)2 (H2 O)2]'
_chemical_formula_moiety         'C26 H24 Cd F2 N8 O10'
_chemical_formula_sum            'C26 H24 Cd F2 N8 O10'
_chemical_formula_weight         758.93
_chemical_name_systematic
;
Diaquadibenzimidazolebis(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-
1-acetato)cadmium(II)
;
_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                88.2870(10)
_cell_angle_beta                 89.1140(10)
_cell_angle_gamma                68.0410(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5216(5)
_cell_length_b                   8.3323(5)
_cell_length_c                   12.2228(7)
_cell_measurement_reflns_used    4153
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.63
_cell_volume                     710.13(8)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5125
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.8896
_exptl_absorpt_correction_T_min  0.7894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             382
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.674
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         2470
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0251
_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)+(0.0366P)²+0.1722P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                2438
_reflns_number_total             2470
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            lh6530.cif
_cod_data_source_block           I
_cod_database_code               2207305
_cod_database_fobs_code          2207305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cd1 0.0000 1.0000 0.0000 0.02828(10) Uani d S 1 Cd
F1 0.3294(3) 0.9551(2) -0.40775(15) 0.0657(5) Uani d . 1 F
O1 0.1510(3) 1.1865(2) -0.03272(15) 0.0425(4) Uani d . 1 O
O2 0.3882(2) 1.1783(2) 0.07860(13) 0.0355(4) Uani d . 1 O
O3 0.1801(3) 1.5659(2) -0.22550(16) 0.0467(5) Uani d . 1 O
O4 0.1162(3) 1.2620(2) -0.51419(13) 0.0389(4) Uani d . 1 O
O5 0.2703(3) 0.7717(3) -0.07125(16) 0.0435(5) Uani d D 1 O
N1 0.3212(3) 1.2713(3) -0.21218(15) 0.0304(4) Uani d . 1 N
N2 0.1513(3) 1.4092(2) -0.36748(15) 0.0303(4) Uani d . 1 N
H2 0.0854 1.5044 -0.4014 0.036 Uiso calc R 1 H
N3 0.1107(3) 0.9329(3) 0.17316(15) 0.0318(4) Uani d . 1 N
N4 0.1685(3) 0.9775(3) 0.34374(17) 0.0383(5) Uani d . 1 N
H4 0.1748 1.0328 0.4009 0.046 Uiso calc R 1 H
C1 0.3029(3) 1.2058(3) -0.01050(18) 0.0265(5) Uani d . 1 C
C2 0.3991(4) 1.2716(4) -0.10296(19) 0.0349(5) Uani d . 1 C
H2A 0.3867 1.3888 -0.0875 0.042 Uiso calc R 1 H
H2B 0.5348 1.2003 -0.1036 0.042 Uiso calc R 1 H
C3 0.2158(3) 1.4246(3) -0.26413(19) 0.0304(5) Uani d . 1 C
C4 0.1802(3) 1.2601(3) -0.42170(19) 0.0314(5) Uani d . 1 C
C5 0.2923(4) 1.1082(3) -0.3595(2) 0.0372(6) Uani d . 1 C
C6 0.3572(4) 1.1161(3) -0.2600(2) 0.0367(6) Uani d . 1 C
H6 0.4282 1.0141 -0.2222 0.044 Uiso calc R 1 H
C7 0.1062(4) 1.0473(3) 0.2445(2) 0.0362(6) Uani d . 1 C
H7 0.0639 1.1654 0.2283 0.043 Uiso calc R 1 H
C8 0.1829(3) 0.7728(3) 0.22908(18) 0.0279(5) Uani d . 1 C
C9 0.2207(3) 0.8004(3) 0.33718(19) 0.0331(5) Uani d . 1 C
C10 0.2984(4) 0.6639(4) 0.4122(2) 0.0418(6) Uani d . 1 C
H10 0.3218 0.6824 0.4843 0.050 Uiso calc R 1 H
C11 0.3388(4) 0.5002(4) 0.3745(2) 0.0452(6) Uani d . 1 C
H11 0.3933 0.4056 0.4220 0.054 Uiso calc R 1 H
C12 0.3006(4) 0.4713(3) 0.2670(2) 0.0420(6) Uani d . 1 C
H12 0.3293 0.3585 0.2449 0.050 Uiso calc R 1 H
C13 0.2214(4) 0.6063(3) 0.1930(2) 0.0350(5) Uani d . 1 C
H13 0.1946 0.5871 0.1216 0.042 Uiso calc R 1 H
H5A 0.250(4) 0.709(3) -0.113(2) 0.042 Uiso d D 1 H
H5B 0.366(3) 0.794(4) -0.079(2) 0.042 Uiso d D 1 H
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'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N3 Cd1 N3 2_575 . 180.00(11) yes
N3 Cd1 O1 2_575 . 85.68(7) no
N3 Cd1 O1 . . 94.32(7) yes
N3 Cd1 O1 2_575 2_575 94.32(7) no
N3 Cd1 O1 . 2_575 85.68(7) yes
O1 Cd1 O1 . 2_575 180.0 yes
N3 Cd1 O5 2_575 2_575 91.64(7) no
N3 Cd1 O5 . 2_575 88.36(7) yes
O1 Cd1 O5 . 2_575 90.32(7) yes
O1 Cd1 O5 2_575 2_575 89.68(7) no
N3 Cd1 O5 2_575 . 88.36(7) no
N3 Cd1 O5 . . 91.64(7) yes
O1 Cd1 O5 . . 89.68(7) yes
O1 Cd1 O5 2_575 . 90.32(7) no
O5 Cd1 O5 2_575 . 180.0 yes
C1 O1 Cd1 . . 140.48(16) no
Cd1 O5 H5A . . 117(2) no
Cd1 O5 H5B . . 115(2) no
H5A O5 H5B . . 119(2) no
C6 N1 C3 . . 121.47(19) no
C6 N1 C2 . . 118.6(2) no
C3 N1 C2 . . 119.9(2) no
C4 N2 C3 . . 127.5(2) no
C4 N2 H2 . . 116.2 no
C3 N2 H2 . . 116.2 no
C7 N3 C8 . . 105.67(19) no
C7 N3 Cd1 . . 123.91(17) no
C8 N3 Cd1 . . 130.29(15) no
C7 N4 C9 . . 107.4(2) no
C7 N4 H4 . . 126.3 no
C9 N4 H4 . . 126.3 no
O2 C1 O1 . . 128.1(2) no
O2 C1 C2 . . 114.78(19) no
O1 C1 C2 . . 117.1(2) no
N1 C2 C1 . . 114.70(19) no
N1 C2 H2A . . 108.6 no
C1 C2 H2A . . 108.6 no
N1 C2 H2B . . 108.6 no
C1 C2 H2B . . 108.6 no
H2A C2 H2B . . 107.6 no
O3 C3 N1 . . 124.1(2) no
O3 C3 N2 . . 120.8(2) no
N1 C3 N2 . . 115.06(19) no
O4 C4 N2 . . 122.0(2) no
O4 C4 C5 . . 125.6(2) no
N2 C4 C5 . . 112.4(2) no
C6 C5 F1 . . 121.4(2) no
C6 C5 C4 . . 122.3(2) no
F1 C5 C4 . . 116.3(2) no
C5 C6 N1 . . 121.2(2) no
C5 C6 H6 . . 119.4 no
N1 C6 H6 . . 119.4 no
N3 C7 N4 . . 113.2(2) yes
N3 C7 H7 . . 123.4 no
N4 C7 H7 . . 123.4 no
C13 C8 N3 . . 130.7(2) no
C13 C8 C9 . . 120.8(2) no
N3 C8 C9 . . 108.5(2) no
N4 C9 C10 . . 133.1(2) no
N4 C9 C8 . . 105.2(2) no
C10 C9 C8 . . 121.7(2) no
C11 C10 C9 . . 116.7(2) no
C11 C10 H10 . . 121.7 no
C9 C10 H10 . . 121.7 no
C10 C11 C12 . . 122.1(2) no
C10 C11 H11 . . 119.0 no
C12 C11 H11 . . 119.0 no
C13 C12 C11 . . 121.4(2) no
C13 C12 H12 . . 119.3 no
C11 C12 H12 . . 119.3 no
C12 C13 C8 . . 117.4(2) no
C12 C13 H13 . . 121.3 no
C8 C13 H13 . . 121.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N3 2_575 2.2630(19) yes
Cd1 N3 . 2.2630(19) yes
Cd1 O1 . 2.2658(17) yes
Cd1 O1 2_575 2.2658(17) yes
Cd1 O5 2_575 2.3794(18) yes
Cd1 O5 . 2.3794(18) yes
F1 C5 . 1.351(3) no
O1 C1 . 1.247(3) no
O2 C1 . 1.244(3) no
O3 C3 . 1.215(3) yes
O4 C4 . 1.233(3) yes
O5 H5A . 0.792(16) no
O5 H5B . 0.812(16) no
N1 C6 . 1.365(3) yes
N1 C3 . 1.369(3) yes
N1 C2 . 1.466(3) yes
N2 C4 . 1.368(3) yes
N2 C3 . 1.387(3) yes
N2 H2 . 0.8600 no
N3 C7 . 1.302(3) yes
N3 C8 . 1.399(3) yes
N4 C7 . 1.342(3) yes
N4 C9 . 1.382(3) yes
N4 H4 . 0.8600 no
C1 C2 . 1.528(3) no
C2 H2A . 0.9700 no
C2 H2B . 0.9700 no
C4 C5 . 1.434(3) yes
C5 C6 . 1.331(4) yes
C6 H6 . 0.9300 no
C7 H7 . 0.9300 no
C8 C13 . 1.391(3) no
C8 C9 . 1.399(3) no
C9 C10 . 1.391(4) no
C10 C11 . 1.374(4) no
C10 H10 . 0.9300 no
C11 C12 . 1.396(4) no
C11 H11 . 0.9300 no
C12 C13 . 1.376(4) no
C12 H12 . 0.9300 no
C13 H13 . 0.9300 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O5 H5B O2 2_675 0.812(16) 1.947(17) 2.752(3) 171(3) yes
O5 H5A O3 1_545 0.792(16) 2.048(16) 2.839(2) 175(3) yes
N4 H4 O4 1_556 0.86 2.10 2.884(3) 152 yes
N2 H2 O4 2_584 0.86 2.21 3.062(3) 172 yes
