(2'-Amino-4,4'-bi-1,3-thiazol-2-aminium-κ^2^<i>N</i>,<i>N</i>')aqua[citrato(4{-})-κ^3^<i>O</i>,<i>O</i>',<i>O</i>'')chromium(III) dihydrate
Liu, Bing-Xin; Du, Mei; Chen, Guang-Hua; Sun, Xiao-Yuan; Acta Crystallographica Section E 65 (2009) m320–; doi:10.1107/S1600536809005868

data_2220978
_publ_section_title
;(2'-Amino-4,4'-bi-1,3-thiazol-2-aminium-\k^2^<i>N</i>,<i>N</i>')aqua[citrato(4{-})-\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')chromium(III)
 dihydrate
;
_journal_coeditor_code           BI2321
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m320
_journal_paper_doi               10.1107/S1600536809005868
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Cr (C6 H7 N4 S2) (C6 H4 O7) (H2 O)], 2H2 O'
_chemical_formula_moiety         'C12 H13 Cr N4 O8 S2, 2(H2 O)'
_chemical_formula_sum            'C12 H17 Cr N4 O10 S2'
_chemical_formula_weight         493.42
_chemical_name_systematic
;
(2'-Amino-4,4'-bi-1,3-thiazol-2-aminium-
\k^2^<i>N</i>,<i>N</i>')aqua[citrato(4-)-
\k^3^<i>O</i>,<i>O</i>',<i>O</i>'')chromium(III) dihydrate
;
_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                72.350(3)
_cell_angle_beta                 77.090(2)
_cell_angle_gamma                82.273(3)
_cell_formula_units_Z            2
_cell_length_a                   7.7438(15)
_cell_length_b                   11.193(2)
_cell_length_c                   12.057(2)
_cell_measurement_reflns_used    3270
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     968.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5085
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.887
_refine_diff_density_min         -0.642
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0600
_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^)+(0.076P)^2^+0.5014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                2273
_reflns_number_total             3373
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2321.cif
_cod_data_source_block           I
_cod_database_code               2220978
_cod_database_fobs_code          2220978