1J(199Hg199Hg) values of up to 284 kHz in complexes of [Hg–Hg]2+ with crown ethers: the largest indirect coupling constants
Malleier, Richard; Kopacka, Holger; Schuh, Walter; Wurst, Klaus; Peringer, Paul; Chemical Communications  (2001) 51–; doi:10.1039/b007581g

data_7115091
_publ_section_title
;
 1J(199Hg199Hg) values of up to 284 kHz in complexes of [Hg--Hg]2+ with
 crown ethers: the largest indirect coupling constants
;
_journal_issue                   1
_journal_name_full               'Chemical Communications'
_journal_page_first              51
_journal_paper_doi               10.1039/b007581g
_journal_year                    2001
_chemical_formula_sum            'C36 H72 F12 Hg4 O28 S8'
_chemical_formula_weight         2239.78
_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                78.39(2)
_cell_angle_beta                 77.21(4)
_cell_angle_gamma                83.79(2)
_cell_formula_units_Z            1
_cell_length_a                   9.547(5)
_cell_length_b                   11.836(2)
_cell_length_c                   15.548(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      5.4
_cell_volume                     1674.5(10)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         3.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.498
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.221
_exptl_crystal_description       prism
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.791
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         4393
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_obs          0.0373
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+1.2323P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0726
_refine_ls_wR_factor_obs         0.0607
_reflns_number_observed          3457
_reflns_number_total             4795
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007581g.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'PSI-scan' changed to
'psi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0258P)^2^+1.2323P] 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^)+(0.0258P)^2^+1.2323P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1674.5(9)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7115091