[Hg3(Ge9)4]10−: a nanometric molecular rod precursor to polymeric mercury-linked cluster chains
Denning, Mark S.; Goicoechea, Jose M.; Dalton Transactions  (2008) 5882–5885; doi:10.1039/b810990g

data_7004719
_publ_section_title
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 [Hg3(Ge9)4]10&#x2212;: a nanometric molecular rod precursor to
 polymeric mercury-linked cluster chains
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_journal_issue                   43
_journal_name_full               'Dalton Transactions'
_journal_page_first              5882
_journal_page_last               5885
_journal_paper_doi               10.1039/b810990g
_journal_year                    2008
_chemical_formula_moiety         '2(C18 H36 K N2 O6), Ge9 Hg, 2(C5 H5 N)'
_chemical_formula_sum            'C46 H82 Ge9 Hg K2 N6 O12'
_chemical_formula_weight         1843.28
_chemical_name_common            (K-(2,2,2-crypt))2(Hg(Ge9))*2py
_chemical_name_systematic
;
[K-(2,2,2-crypt)]2[Hg(Ge9)]*2py
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 93.8634(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.30030(10)
_cell_length_b                   16.14560(10)
_cell_length_c                   28.9538(2)
_cell_measurement_temperature    150(2)
_cell_volume                     6669.86(8)
_computing_cell_refinement
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
KappaCCD software "Collect" (Nonius, 2000)
;
_computing_data_reduction
;
KappaCCD software "DENZO" (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega 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  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            25494
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         5.10
_exptl_absorpt_coefficient_mu    6.465
_exptl_absorpt_correction_T_max  0.6258
_exptl_absorpt_correction_T_min  0.1125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark green-black'
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.537
_refine_diff_density_min         -1.460
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         13001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+16.2727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0815
_reflns_number_gt                11358
_reflns_number_total             13001
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b810990g.txt
_cod_data_source_block           '[Hg(Ge9)]2-'
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7004719