Crystal structure of tetraaqua-bis(norfloxacin)barium(II) 1,4-benzenedicarboxylate hydrate, [Ba(H~2~O)~4~(C~16~H~17~FN~3~O~3~)~2~][C~6~H~4~(COO)~2~] · H~2~O
An, Z.; Wang, R.-S.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 372–374; doi:

data_8102017
_publ_section_title
;
Crystal structure of tetraaqua-bis(norfloxacin)barium(II) 
1,4-benzenedicarboxylate hydrate, 
[Ba(H~2~O)~4~(C~16~H~17~FN~3~O~3~)~2~][C~6~H~4~(COO)~2~] &#x00B7; H~2~O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              372
_journal_page_last               374
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C32 H42 Ba F2 N6 O10, C8 H4 O4, H2O'
_chemical_formula_structural
'[Ba(H2O)4(C16H17FN3O3)2][C6H4(COO)2] &#x00B7; H2O'
_chemical_formula_sum            'C40 H48 Ba F2 N6 O15'
_chemical_formula_weight         1028.18
_chemical_name_systematic
; 
tetraaqua-bis(norfloxacin)barium(II) 1,4-benzenedicarboxylate hydrate
;
_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                101.920(2)
_cell_angle_beta                 104.630(2)
_cell_angle_gamma                111.7030(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3050(12)
_cell_length_b                   12.4716(12)
_cell_length_c                   16.591(2)
_cell_measurement_reflns_used    8313
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.36
_cell_volume                     2157.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0460
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10715
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.8397
_exptl_absorpt_correction_T_min  0.7391
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.909
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7412
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0538
_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/[\s^2^(Fo^2^)+(0.1052P)^2^+6.7371P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1698
_reflns_number_gt                6969
_reflns_number_total             7412
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1834.cff
_cod_data_source_block           BaNorf
_cod_original_cell_volume        2157.7(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102017