Synthesis of a Self-Assembled Hg(II)-Dithiocarbamate Metallomacrocycle
Guzmán-Percástegui, Edmundo; Zakharov, Lev N.; Alvarado-Rodríguez, José G.; Carnes, Matthew E.; Johnson, Darren W.; Crystal Growth & Design 14 (2014) 2087–; doi:10.1021/cg401894h

data_4510547
_publ_section_title
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 Synthesis of a Self-Assembled Hg(II)-Dithiocarbamate Metallomacrocycle
;
_journal_issue                   5
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2087
_journal_paper_doi               10.1021/cg401894h
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C52 H60 Cl8 Hg2 N4 S10'
_chemical_formula_weight         1746.42
_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           SHELXLTL
_cell_angle_alpha                91.749(3)
_cell_angle_beta                 93.012(2)
_cell_angle_gamma                111.296(2)
_cell_formula_units_Z            2
_cell_length_a                   13.637(2)
_cell_length_b                   14.171(2)
_cell_length_c                   17.781(3)
_cell_measurement_reflns_used    6168
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.37
_cell_measurement_theta_min      2.30
_cell_volume                     3192.6(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker Apex CCD area detector'
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            35775
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    5.504
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_correction_T_min  0.4547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.452
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         13810
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0555P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1074
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                9728
_reflns_number_total             13810
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg401894h_si_002.cif
_cod_data_source_block           dwj72
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4510547.cif.
;
_cod_original_cell_volume        3192.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4510547