Crystal structure of diaquabis(2-fluorobenzoato-kO)-bis(1,10-phenanthroline-k2N,N')barium(II), Ba(H2O)2(C7H4FO2)2(C12H8N2)2
Bi-Song Zhang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 87–; doi:

data_8102575
_publ_section_title
;
 Crystal structure of
 diaquabis(2-fluorobenzoato-kO)-bis(1,10-phenanthroline-k2N,N')barium(II),
 Ba(H2O)2(C7H4FO2)2(C12H8N2)2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              87
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C38 H28 Ba F2 N4 O6'
_chemical_formula_weight         811.98
_chemical_name_systematic
; 
diaquabis(2-fluorobenzoato-\kO,)bis
(1,10-phenanthroline-\k^2^N,N')barium(II),[Ba(C~7~H~4~FO~2~)~2~
(C~12~H~8~N~2~)~2~(H~2~O)~2~]
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                   23.483(5)
_cell_length_b                   10.522(2)
_cell_length_c                   13.767(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3401.7(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23417
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.232
_exptl_absorpt_correction_T_max  0.697
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.191
_refine_diff_density_min         -1.891
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0361P)^2^+11.4294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1543
_reflns_number_gt                2275
_reflns_number_total             2997
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2792.cff
_cod_data_source_block           d
_cod_original_cell_volume        3401.6(12)
_cod_original_sg_symbol_Hall     ' -P 2n 2ab '
_cod_original_sg_symbol_H-M      Pbcn
_cod_database_code               8102575