Bis{tris[(1<i>H</i>-benzimidazol-3-ium-2-yl)methyl]amine} tetraaquaocta-μ~2~-chlorido-octachloridopentacadmate(II) monohydrate
Yu, Chun-Hua; Zhu, Run-Qiang; Jin, Yu; Liu, Ming-Liang; Jin, Lei; Acta Crystallographica Section C 69 (2013) 811–814; doi:10.1107/S0108270113016557

data_2019110
_publ_section_title
;
 Bis{tris[(1<i>H</i>-benzimidazol-3-ium-2-yl)methyl]amine}
 tetraaquaocta-\m~2~-chlorido-octachloridopentacadmate(II) monohydrate
;
_journal_coeditor_code           WQ3037
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              811
_journal_page_last               814
_journal_paper_doi               10.1107/S0108270113016557
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '(C24 H24 N7)2 [Cd5 Cl16 (H2 O)4] , H2 O'
_chemical_formula_moiety         '2(C24 H24 N7 3+), Cd5 Cl16 H8 O4 6-, H2 O'
_chemical_formula_sum            'C48 H58 Cd5 Cl16 N14 O5'
_chemical_formula_weight         2040.33
_chemical_name_systematic
;
Bis{tris[(1<i>H</i>-benzimidazol-3-ium-2-yl)methyl]amime}
tetraaquaocta-\m~2~-chlorido-octachloridopentacadmate(II) monohydrate
;
_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           SHELXL97
_cell_angle_alpha                79.74(3)
_cell_angle_beta                 86.82(3)
_cell_angle_gamma                68.92(3)
_cell_formula_units_Z            2
_cell_length_a                   12.879(3)
_cell_length_b                   13.485(3)
_cell_length_c                   21.364(4)
_cell_measurement_reflns_used    15625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.01
_cell_volume                     3406.5(15)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics
;
PLATON (Spek, 2009) and DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35082
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 180
_diffrn_standards_interval_time  9
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.218
_exptl_absorpt_correction_T_max  0.642
_exptl_absorpt_correction_T_min  0.593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.624
_refine_diff_density_min         -0.804
_refine_ls_extinction_coef       0.00280(5)
_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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         15625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0133P)^2^+3.8476P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                13233
_reflns_number_total             15625
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wq3037.cif
_cod_data_source_block           I
_cod_original_cell_volume        3406.6(15)
_cod_database_code               2019110
_cod_database_fobs_code          2019110