Bis(dihydrogen norfloxacinium) tri-μ~2~-chlorido-bis[trichloridobismuthate(III)] chloride dihydrate
Gerasimenko, A. V.; Karaseva, E. T.; Polishchuk, A. V.; Acta Crystallographica Section E 64 (2008) m378–m378; doi:10.1107/S1600536808001244

data_2217442
_publ_section_title
;
 Bis(dihydrogen norfloxacinium)
 tri-\m~2~-chlorido-bis[trichloridobismuthate(III)] chloride dihydrate
;
_journal_coeditor_code           CF2178
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m378
_journal_page_last               m378
_journal_paper_doi               10.1107/S1600536808001244
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '(C16 H20 F N3 O3)2 [Bi2 Cl9] Cl , 2H2 O'
_chemical_formula_moiety
'2C16 H20 F N3 O3 2+ , Bi2 Cl9 3- , Cl - , 2H2 O'
_chemical_formula_structural     '(Bi2 Cl9) (C16 H20 F N3 O3)2 (H2 O)2 Cl'
_chemical_formula_sum            'C32 H44 Bi2 Cl10 F2 N6 O8'
_chemical_formula_weight         1451.19
_chemical_name_common
;
Bis(dihydrogen norfloxacinium)
tri-\m~2~-chlorido-bis[trichloridobismuthate(III)]
chloride dihydrate
;
_chemical_name_systematic
;
(3-carboxy-1-ethyl-6-fluoro-7-piperazin-4-ium-1-yl-1H-quinolin-4-
ylidene)oxonium tri-\m~2~-chlorido-bis[trichloridobismuthate(III)]
chloride dihydrate]
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.798(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9109(12)
_cell_length_b                   22.7104(19)
_cell_length_c                   14.5964(12)
_cell_measurement_reflns_used    951
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      30.627
_cell_measurement_theta_min      3.851
_cell_volume                     4605.8(7)
_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 (Version 1.9.0; Westrip, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.911
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16736
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         31.47
_diffrn_reflns_theta_min         3.59
_exptl_absorpt_coefficient_mu    8.273
_exptl_absorpt_correction_T_max  0.334
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2784
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.584
_refine_diff_density_min         -0.842
_refine_ls_extinction_coef       0.000362(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         6987
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0269P)^2^+1.9407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0609
_reflns_number_gt                6081
_reflns_number_total             6987
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cf2178.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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:

'_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      C2/c
_cod_database_code               2217442
_cod_database_fobs_code          2217442