Crystal structure of aqua(2,2'-bipyridine-N,N')bis(2-fluorobenzoato) cadmium(II), Cd(H~2~O)(C~10~H~8~N~2~)(C~7~H~4~FO~2~)~2~
Zhang, B.-S.; Zeng, X.-R.; Fang, X.-N.; Huang, C.-F.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 141–142; doi:

data_8101724
_publ_section_title
;
Crystal structure of aqua(2,2'-bipyridine-N,N')bis(2-fluorobenzoato)
cadmium(II), Cd(H~2~O)(C~10~H~8~N~2~)(C~7~H~4~FO~2~)~2~
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              141
_journal_page_last               142
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '[Cd(H~2~O)(C~7~H~4~O~2~F)~2~(C~10~H~8~N~2~)]'
_chemical_formula_sum            'C24 H18 Cd F2 N2 O5'
_chemical_formula_weight         564.80
_chemical_name_systematic
; 
aqua(2,2'-bipyridine-N,N')bis(2-fluorobenzoato)cadmium(II)
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                   9.8316(2)
_cell_length_b                   10.0682(2)
_cell_length_c                   22.5002(5)
_cell_measurement_temperature    293(2)
_cell_volume                     2227.22(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART APEX CCD II'
_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  0.0669
_diffrn_reflns_av_sigmaI/netI    0.1989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13071
_diffrn_reflns_theta_full        30.65
_diffrn_reflns_theta_max         30.65
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.037
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(19)
_refine_ls_extinction_coef       0.0051(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                4895
_reflns_number_total             6540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1463.cff
_cod_data_source_block           shx97
_cod_original_sg_symbol_H-M      P2(1)2(1)2(1)
_cod_database_code               8101724