Bis(guanidinium) (Hydrogen triethylenetetraminehexaacetato)bismuthate(III) Tetrahydrate
Wullens, Hilda; Devillers, Michel; Tinant, Bernard; Declercq, Jean-Paul; Acta Crystallographica Section C 54 (1998) 770–773; doi:10.1107/S0108270198000882

data_2007296
_publ_section_title
;
 Bis(guanidinium) (Hydrogen
 triethylenetetraminehexaacetato)bismuthate(III) Tetrahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              770
_journal_page_last               773
_journal_paper_doi               10.1107/S0108270198000882
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(C H6 N3)~2~ [Bi (C18 H25 N4 O12)], 4H2 O'
_chemical_formula_moiety         'C18 H25 Bi N4 O12 . 2CH~6~N~3~ . 4H~2~O'
_chemical_formula_sum            'C20 H45 Bi N10 O16'
_chemical_formula_weight         890.66
_chemical_name_systematic
;
bis (guanidinium) (hydrogentriethylene
tetraamine-hexaacetato) bismuthate III
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.56(3)
_cell_angle_beta                 89.14(3)
_cell_angle_gamma                88.10(3)
_cell_formula_units_Z            2
_cell_length_a                   9.716(3)
_cell_length_b                   10.447(4)
_cell_length_c                   16.303(6)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.0
_cell_volume                     1652.2(10)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Huber four-circle diffractometer'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0940
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7606
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.10
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 50
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    5.420
_exptl_absorpt_correction_T_max  0.303
_exptl_absorpt_correction_T_min  0.155
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.285
_refine_diff_density_min         -2.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.983
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7606
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.078
_refine_ls_R_factor_gt           0.055
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          -0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0732P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.126
_refine_ls_wR_factor_ref         0.119
_reflns_number_gt                5902
_reflns_number_total             7606
_reflns_threshold_expression     F>4\s(F)
_cod_data_source_file            ab1531.cif
_cod_data_source_block           wh182c
_cod_database_code               2007296