An Adduct of Magnesium Sulfate with a Member of the Quinolone Family (Ciprofloxacin)
Turel, I.; Leban, I.; Zupancic, M.; Bukovec, P.; Gruber, K.; Acta Crystallographica Section C 52 (1996) 2443–2445; doi:10.1107/S0108270196005343

data_2005444
_publ_section_title
;
 An Adduct of Magnesium Sulfate with a Member of the Quinolone Family
 (Ciprofloxacin)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2443
_journal_page_last               2445
_journal_paper_doi               10.1107/S0108270196005343
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety  '2(C17 H19 F N3 O3), Mg H12 O6, S O4, 6(H2 O)'
_chemical_formula_sum            'C34 H62 F2 Mg N6 O26 S2'
_chemical_formula_weight         1097.32
_chemical_name_systematic
;
di(ciprofloxacinium) hexaaquamagnesium(II) bis(sulfate) hexahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.19(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.273(3)
_cell_length_b                   9.692(2)
_cell_length_c                   38.608(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     4902.9(19)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program (Kratky, 1993)'
_computing_data_reduction        'local program'
_computing_molecular_graphics
'ORTEPII (Johnson, 1971) and PLUTON (Spek, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'modified Stoe diffractometer'
_diffrn_measurement_method       'fixed \w = 1.2\%scans'
_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  0.055
_diffrn_reflns_av_sigmaI/netI    0.1058
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3835
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        -4.6
_diffrn_standards_interval_count 'after every 400'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      1.48(5)
_exptl_crystal_density_method    'flotation chlorobenzene/CCl~4~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.048
_refine_ls_goodness_of_fit_obs   1.091
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         3183
_refine_ls_number_restraints     285
_refine_ls_restrained_S_all      1.075
_refine_ls_restrained_S_obs      1.049
_refine_ls_R_factor_all          0.1325
_refine_ls_R_factor_obs          0.0600
_refine_ls_shift/esd_max         0.342
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0464P)^2^+12.0673P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1695
_refine_ls_wR_factor_obs         0.1172
_reflns_number_observed          1710
_reflns_number_total             3200
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ab1358.cif
_cod_data_source_block           mgcf
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^+12.0673P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0464P)^2^+12.0673P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

2019-10-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C17 H31 F Mg0.5 N3 O13 S'
_cod_original_formula_weight         548.66
_cod_original_formula_moiety
;
(C17 H19 F N3 O3) [Mg(H2 O)6]0.5 S O4 ,  3H2 O
;
_cod_original_formula_units_Z            8
_cod_original_cell_volume        4902.9(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005444