Bis(cytosinium) aquapentachloridoindate(III)
Bouacida, Sofiane; Belhouas, Ratiba; Fantazi, Boubakeur; Boudaren, Chaouki; Roisnel, Thierry; Acta Crystallographica Section E 67 (2011) m317–m318; doi:10.1107/S1600536811004235

data_2229448
_publ_section_title
;
 Bis(cytosinium) aquapentachloridoindate(III)
;
_journal_coeditor_code           LH5204
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m317
_journal_page_last               m318
_journal_paper_doi               10.1107/S1600536811004235
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '(C4 H6 N3 O)2 [In Cl5 (H2O)]'
_chemical_formula_moiety         '2(C4 H6 N3 O +), Cl5 H2 In O 2-'
_chemical_formula_structural     'C8 H14 Cl5 In N6 O3'
_chemical_formula_sum            'C8 H14 Cl5 In N6 O3'
_chemical_formula_weight         534.32
_chemical_name_systematic
;
Bis(cytosinium) aquapentachloridoindate(III)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                104.6080(10)
_cell_angle_beta                 97.9980(10)
_cell_angle_gamma                98.1210(10)
_cell_formula_units_Z            2
_cell_length_a                   6.8630(10)
_cell_length_b                   10.487(2)
_cell_length_c                   12.765(2)
_cell_measurement_reflns_used    8762
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.05
_cell_volume                     865.3(2)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
'DENZO and SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and DIAMOND (Brandenburg <i>et al.</i>, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18109
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.051
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.02
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+0.0464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0467
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                3572
_reflns_number_total             3933
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5204.cif
_cod_data_source_block           I
_cod_database_code               2229448
_cod_database_fobs_code          2229448