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_7010009
_publ_section_title
;
 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         '(C16 H13 N2 Se1 Hg1) (P1F6)'
_chemical_formula_sum            'C16 H13 F6 Hg N2 P Se'
_chemical_formula_weight         657.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Jan 20 10:35:09 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 95.977(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.786(1)
_cell_length_b                   7.134(4)
_cell_length_c                   20.342(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    301.2
_cell_measurement_theta_max      42.6
_cell_measurement_theta_min      36.9
_cell_volume                     1845.4(11)
_computing_cell_refinement       'MSC/AFC DiffractometerControl'
_computing_data_collection       'MSC/AFC DiffractometerControl'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    DIRDIF92(PATTY)
_diffrn_ambient_temperature      301.2
_diffrn_measurement_device       AFC7R
_diffrn_measurement_method       'omega scans with profile analysis'
_diffrn_orient_matrix_UB_11      -0.00749
_diffrn_orient_matrix_UB_12      -0.02395
_diffrn_orient_matrix_UB_13      -0.04870
_diffrn_orient_matrix_UB_21      0.07346
_diffrn_orient_matrix_UB_22      -0.04989
_diffrn_orient_matrix_UB_23      0.00340
_diffrn_orient_matrix_UB_31      -0.02706
_diffrn_orient_matrix_UB_32      -0.12880
_diffrn_orient_matrix_UB_33      0.00774
_diffrn_radiation_detector       scintillationcounter
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         X-raytube
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.38
_diffrn_reflns_limit_h_max       15
_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            3651
_diffrn_reflns_theta_max         25.01
_diffrn_standards_decay_%        -4.20
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.483
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_meas      0.000
_exptl_crystal_description       plate
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_refine_diff_density_max         1.09
_refine_diff_density_min         -1.09
_refine_ls_extinction_coef       1.73159
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.730
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2187
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0285
_refine_ls_shift/esd_max         0.0300
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0364
_reflns_number_observed          2187
_reflns_number_total             3495
_reflns_observed_criterion       3.00
_cod_data_source_file            b005085g.txt
_cod_data_source_block           complex_5
_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 40 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1845(1)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7010009