Binding of HgCl2 by tripodal ligands controlled by AgPF6: receptors for the PF6− anion
Singh, Ashutosh S.; Bharadwaj, Parimal K.; Dalton Transactions  (2008) 738–741; doi:10.1039/b714654j

data_7003245
_publ_section_title
;
 Binding of HgCl2 by tripodal ligands controlled by AgPF6: receptors
 for the PF6&#x2212; anion
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              738
_journal_page_last               741
_journal_paper_doi               10.1039/b714654j
_journal_year                    2008
_chemical_formula_moiety         '2(C27 H25 N4 O3), C2 H3 N, 2(F6 P)'
_chemical_formula_sum            'C56 H53 F12 N9 O6 P2'
_chemical_formula_weight         1238.01
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 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                 120.922(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   29.780(4)
_cell_length_b                   10.3967(11)
_cell_length_c                   21.165(3)
_cell_measurement_temperature    100(2)
_cell_volume                     5621.6(13)
_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    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  '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  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0794
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18407
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.9672
_exptl_absorpt_correction_T_min  0.9554
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2552
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         6929
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+12.1510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                4473
_reflns_number_total             6929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b714654j.txt
_cod_data_source_block           Compound5.CIF
_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 
;
_cod_original_cell_volume        5621.6(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7003245