Tetrakis(dihydrogen pefloxacinium) di-μ~2~-chlorido-bis[tetrachloridobismuthate(III)] tetrachloride octahydrate
Polishchuk, A. V.; Gerasimenko, A. V.; Gayvoronskaya, K. A.; Karaseva, E. T.; Acta Crystallographica Section E 64 (2008) m931–m932; doi:10.1107/S1600536808017674

data_2218650
_publ_section_title
;
 Tetrakis(dihydrogen pefloxacinium)
 di-\m~2~-chlorido-bis[tetrachloridobismuthate(III)] tetrachloride
 octahydrate
;
_journal_coeditor_code           CI2612
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m931
_journal_page_last               m932
_journal_paper_doi               10.1107/S1600536808017674
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C17 H22 F N3 O3)4 [Bi2 Cl10] Cl4, 8H2 O'
_chemical_formula_moiety
'4(C17 H22 F N3 O3 2+), Bi2 Cl10 4-, 4(Cl -), 8(H2 O)'
_chemical_formula_sum            'C68 H104 Bi2 Cl14 F4 N12 O20'
_chemical_formula_weight         2399.89
_chemical_name_common
;
Tetrakis(dihydrogen pefloxacinium)
di-\m~2~-chlorido-bis[tetrachloridobismuthate(III)]
tetrachloride octahydrate
;
_chemical_name_systematic
;
Tetrakis[4-(3-carboxy-1-ethyl-6-fluoro-4-hydroxonio-1,4-dihydro-7-quinolyl)-
1-methylpiperazin-1-ium] di-\m~2~-chlorido-bis[tetrachloridobismuthate(III)]
tetrachloride octahydrate
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 99.028(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.4201(14)
_cell_length_b                   25.305(3)
_cell_length_c                   12.6359(12)
_cell_measurement_reflns_used    897
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.81
_cell_volume                     4553.7(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0479
_diffrn_reflns_av_sigmaI/netI    0.0590
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16488
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.61
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    4.349
_exptl_absorpt_correction_T_max  0.95806
_exptl_absorpt_correction_T_min  0.60611
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.227
_refine_diff_density_min         -1.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         6329
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0241P)^2^+5.6647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0766
_reflns_number_gt                5310
_reflns_number_total             6329
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci2612.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Gaussian'
changed to 'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/m'
_cod_database_code               2218650
_cod_database_fobs_code          2218650