Coordination of Zn(II), Cd(II), Hg(II), and Ag(I) by Bis(benzimidazole) Ligands
Craig J. Matthews; William Clegg; Sarah L. Heath; Nicola C. Martin; M. N. Stuart Hill; Joyce C. Lockhart; Inorganic Chemistry 37 (1998) 199–207; doi:10.1021/ic970381q

data_4322603
_publ_section_title
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 Coordination of Zn(II), Cd(II), Hg(II), and Ag(I) by Bis(benzimidazole)
 Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              199
_journal_page_last               207
_journal_paper_doi               10.1021/ic970381q
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C19 H22 Br2 Hg N4 O S'
_chemical_formula_weight         714.88
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                99.239(3)
_cell_angle_beta                 97.676(3)
_cell_angle_gamma                94.036(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1956(12)
_cell_length_b                   9.9775(13)
_cell_length_c                   12.462(2)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.43
_cell_volume                     1113.5(3)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0466
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6481
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.611
_exptl_absorpt_correction_T_max  .630
_exptl_absorpt_correction_T_min  .149
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.132
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.829
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.224
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.088
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_obs          0.0404
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+3.3635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1122
_refine_ls_wR_factor_obs         0.1067
_reflns_number_observed          4344
_reflns_number_total             4622
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic970381q_3.cif
_cod_data_source_block           jcl56
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+3.3635P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0711P)^2^+3.3635P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1113.4(3)
_cod_database_code               4322603