Diaquadibenzimidazolebis(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-1-acetato)cadmium(II)
Mao-Lin Hu; Xiao-Qing Cai; Zhi-Min Jin; Acta Crystallographica Section E 61 (2005) m2411–m2413; doi:10.1107/S1600536805034380

data_2207305
_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       '\f and \w'
_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/[\s^2^(Fo^2^)+(0.0366P)^2^+0.1722P] where P = (Fo^2^+2Fc^2^)/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>2\s(I)
_cod_data_source_file            lh6530.cif
_cod_data_source_block           I
_cod_database_code               2207305
_cod_database_fobs_code          2207305