X-Ray crystal structures of Mg2+ and Ca2+ dimers of the antibacterial drug norfloxacin
Chen, Zhen-Feng; Xiong, Ren-Gen; Zuo, Jing-Lin; Guo, Zijian; You, Xiao-Zeng; Fun, Hoong-Kun; Journal of the Chemical Society, Dalton Transactions  (2000) 4013–; doi:10.1039/b006806n

data_7010196
_publ_section_title
;
 X-Ray crystal structures of Mg2+ and Ca2+ dimers of the antibacterial
 drug norfloxacin
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4013
_journal_paper_doi               10.1039/b006806n
_journal_year                    2000
_chemical_formula_sum            'C16 H28 Cl2 F Mg N3 O8'
_chemical_formula_weight         504.62
_chemical_name_systematic
; 
 ? 
;
_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                85.8250(10)
_cell_angle_beta                 87.1270(10)
_cell_angle_gamma                85.4620(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8109(5)
_cell_length_b                   10.8325(7)
_cell_length_c                   11.6965(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1108.80(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 0.944
_diffrn_measured_fraction_theta_max 0.944
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.1117
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7900
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.377
_exptl_absorpt_correction_T_max  0.9421
_exptl_absorpt_correction_T_min  0.8637
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1928
_reflns_number_gt                2751
_reflns_number_total             5207
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b006806n.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010196