A synthetic model of Hg(II) sequestration.
Viehweg, Julie A.; Stamps, Sarah M.; Dertinger, Jennifer J.; Green, Robert L.; Harris, Katherine E.; Butcher, Raymond J.; Andriole, Erica J.; Poutsma, J. C.; Berry, Steven M.; Bebout, Deborah C.; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3174–3176; doi:10.1039/c000002g

data_7025390
_publ_section_title
;
 A synthetic model of Hg(II) sequestration.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3174
_journal_page_last               3176
_journal_paper_doi               10.1039/c000002g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C55 H74 Cl4 Hg5 N12 O16 S6'
_chemical_formula_weight         2496.37
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.385(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.772(4)
_cell_length_b                   11.538(3)
_cell_length_c                   23.107(7)
_cell_measurement_reflns_used    5120
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.147
_cell_measurement_theta_min      2.384
_cell_volume                     3661.0(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0627
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            27029
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.55
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    10.835
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.160
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     457
_refine_ls_number_reflns         8962
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0032P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0478
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                5967
_reflns_number_total             8962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c000002g.txt
_cod_data_source_block           dbnewm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3661.2(18)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7025390