2-Pyrrolylthiones as Monoanionic Bidentate N,S-Chelators: Synthesis and Molecular Structure of 2-Pyrrolylthionato Complexes of Nickel(II), Cobalt(III), and Mercury(II)
Christian Brückner; Stephen J. Rettig; David Dolphin; Inorganic Chemistry 39 (2000) 6100–6106; doi:10.1021/ic0004636

data_4321681
_publ_contact_author_address
;
Department of Chemistry, U-60
University of Connecticut
55 N. Eagleville Rd.
Storrs,  CT 06269-3060
;
_publ_contact_author_email       bruckner@nucleus.chem.uconn.edu
_publ_contact_author_fax         860-486-2981
_publ_contact_author_name        'Christian Br\"uckner'
_publ_contact_author_phone       860-486-2743
_publ_section_title
;
 2-Pyrrolylthiones as Monoanionic Bidentate N,S-Chelators: Synthesis and
 Molecular Structure of 2-Pyrrolylthionato Complexes of Nickel(II),
 Cobalt(III), and Mercury(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6100
_journal_page_last               6106
_journal_paper_doi               10.1021/ic0004636
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C18 H14 Hg N4 S2 '
_chemical_formula_sum            'C18 H14 Hg N4 S2'
_chemical_formula_weight         551.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_audit_creation_method           'by teXsan v1.8'
_cell_angle_alpha                90.561(9)
_cell_angle_beta                 97.64(2)
_cell_angle_gamma                104.250(9)
_cell_formula_units_Z            2
_cell_length_a                   8.443(2)
_cell_length_b                   14.2780(10)
_cell_length_c                   7.4451(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.2
_cell_measurement_theta_max      19.1
_cell_measurement_theta_min      13.1
_cell_volume                     861.3(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_publication_material  'teXsan (MSC, 1992-1997)'
_computing_structure_refinement  'teXsan (MSC, 1992-1997)'
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06517
_diffrn_orient_matrix_UB_12      -0.06632
_diffrn_orient_matrix_UB_13      -0.04505
_diffrn_orient_matrix_UB_21      -0.07496
_diffrn_orient_matrix_UB_22      0.02886
_diffrn_orient_matrix_UB_23      -0.08526
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_diffrn_orient_matrix_UB_33      -0.09541
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.03393
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5340
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0.28
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.210
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             524.00
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_exptl_crystal_size_min          0.08
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_refine_diff_density_min         -1.45
_refine_ls_extinction_coef       0.000002629
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_ref   2.395
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2898
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0404
_reflns_number_gt                2898
_reflns_number_total             5022
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic0004636_1.cif
_cod_data_source_block           compound_18
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        861.3(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C18 H14 Hg N4 S2 '
_cod_database_code               4321681