Complexes of Ag(I), Hg(I) and Hg(II) with multidentate pyrazolyl-pyridine ligands: From mononuclear complexes to coordination polymers via helicates, a mesocate, a cage and a catenate.
Argent, Stephen P.; Adams, Harry; Riis-Johannessen, Thomas; Jeffery, John C.; Harding, Lindsay P.; Clegg, William; Harrington, Ross W.; Ward, Michael D.; Dalton transactions (Cambridge, England : 2003)  (2006) 4996–5013; doi:10.1039/b607541j

data_7007591
_publ_section_title
;
 Complexes of Ag(I), Hg(I) and Hg(II) with multidentate
 pyrazolyl-pyridine ligands: From mononuclear complexes to coordination
 polymers via helicates, a mesocate, a cage and a catenate.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4996
_journal_page_last               5013
_journal_paper_doi               10.1039/b607541j
_journal_year                    2006
_chemical_formula_moiety
'C24 H20 Cl2 Hg2 N6 O8, C24 H20 Hg2 N6, 2(Cl O4)'
_chemical_formula_sum            'C48 H40 Cl4 Hg4 N12 O16'
_chemical_formula_weight         1985.08
_chemical_name_systematic
;

?

;
_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-97
_cell_angle_alpha                84.768(5)
_cell_angle_beta                 87.466(5)
_cell_angle_gamma                89.353(5)
_cell_formula_units_Z            2
_cell_length_a                   11.744(4)
_cell_length_b                   14.504(4)
_cell_length_c                   15.839(5)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.580
_cell_measurement_theta_min      5.170
_cell_volume                     2684.0(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\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  0.0829
_diffrn_reflns_av_sigmaI/netI    0.1031
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30500
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.687
_exptl_absorpt_correction_T_max  0.3878
_exptl_absorpt_correction_T_min  0.1054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    2.456
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.845
_refine_diff_density_min         -2.065
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     772
_refine_ls_number_reflns         11992
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0847
_refine_ls_R_factor_gt           0.0546
_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^)+(0.0631P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                8480
_reflns_number_total             11992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b607541j.txt
_cod_data_source_block           imw322m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007591