Synthesis, structure, luminescence, and electrochemical properties of polynuclear mercury(II) chalcogenolate complexes
Vivian Wing-WahYam; Yung-Lin Pui; Kung-Kai Cheung; J. Chem. Soc., Dalton Trans.  (2000) 3658–3662; doi:10.1039/b005085g

data_7010008
_publ_section_title
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 Synthesis, structure, luminescence, and electrochemical properties of
 polynuclear mercury(II) chalcogenolate complexes
;
_journal_issue                   20
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              3658
_journal_page_last               3662
_journal_paper_doi               10.1039/b005085g
_journal_year                    2000
_chemical_formula_moiety         '(C17 H15 N2 O1 S1 Hg1) (P1F6)'
_chemical_formula_sum            'C17 H15 F6 Hg N2 O P S'
_chemical_formula_weight         640.93
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Thu Jan 13 11:08:02 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 106.756(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.454(2)
_cell_length_b                   6.991(2)
_cell_length_c                   20.473(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      29.1
_cell_measurement_theta_min      23.3
_cell_volume                     3899.6(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      0.02102
_diffrn_orient_matrix_UB_12      -0.01806
_diffrn_orient_matrix_UB_13      -0.03114
_diffrn_orient_matrix_UB_21      -0.02844
_diffrn_orient_matrix_UB_22      0.03417
_diffrn_orient_matrix_UB_23      -0.03998
_diffrn_orient_matrix_UB_31      0.00981
_diffrn_orient_matrix_UB_32      0.13771
_diffrn_orient_matrix_UB_33      0.00584
_diffrn_radiation_detector       scintillationcounter
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.26
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3841
_diffrn_reflns_theta_max         25.00
_diffrn_standards_decay_%        -2.26
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            'opaque white'
_exptl_crystal_density_diffrn    2.183
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       prism
_exptl_crystal_F_000             2432.00
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.371
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         2168
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0279
_refine_ls_shift/esd_max         0.0280
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0348
_reflns_number_observed          2168
_reflns_number_total             3755
_reflns_observed_criterion       3.00
_cod_data_source_file            b005085g.txt
_cod_data_source_block           complex_3
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 44 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

data name '_atom_type_scat_dispersion_image' was replaced with
'_atom_type_scat_dispersion_imag' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        3899.9(9)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7010008