Octahedral and trigonal prismatic structure preferences in a bicyclic hexaamine cage for zinc(II), cadmium(II) and mercury(II) ions.
Bygott, Alexia M. T.; Geue, Rodney J.; Ralph, Stephen F.; Sargeson, Alan M.; Willis, Anthony C.; Dalton transactions (Cambridge, England : 2003)  (2007) 4778–4787; doi:10.1039/b711879a

data_7006287
_publ_section_title
;
 Octahedral and trigonal prismatic structure preferences in a bicyclic
 hexaamine cage for zinc(II), cadmium(II) and mercury(II) ions.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4778
_journal_page_last               4787
_journal_paper_doi               10.1039/b711879a
_journal_year                    2007
_chemical_compound_source        local
_chemical_formula_moiety
;
C22 H48 Hg N6 2+, 2(P F6 -), 2.82(H2 O)
;
_chemical_formula_sum            'C22 H53.64 F12 Hg N6 O2.82 P2'
_chemical_formula_weight         937.62
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             97-00-24
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record
;
1991 - data collected
1997-09 - refinement completed and report written
2007-07-24 - default cif edited
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   19.76(5)
_cell_length_b                   16.49(3)
_cell_length_c                   11.03(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      37.1
_cell_measurement_theta_min      29.4
_cell_volume                     3594(13)
_computing_cell_refinement       'Philips PW1100/20 software'
_computing_data_collection       'Philips PW1100/20 software'
_computing_data_reduction        xtal_ADDREF_ABSORB_SORTRF
_computing_molecular_graphics    xtal
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
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_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Philips PW1100/20'
_diffrn_measurement_method       ' \w-2\q scans '
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    .025
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_theta_full        50
_diffrn_reflns_theta_max         50.09
_diffrn_reflns_theta_min         4.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  45
_diffrn_standards_number         3
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_exptl_absorpt_correction_T_max  .471
_exptl_absorpt_correction_T_min  .228
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   xtal_ABSORB
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       prism
_exptl_crystal_F_000             1872.8
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .22
_exptl_crystal_size_min          .13
_refine_diff_density_max         1.815
_refine_diff_density_min         -.881
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.955
_refine_ls_goodness_of_fit_ref   2.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
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_refine_ls_number_reflns         1492
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          .088
_refine_ls_R_factor_gt           .067
_refine_ls_shift/su_max          .097
_refine_ls_shift/su_mean         .01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.0009|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .098
_refine_ls_wR_factor_gt          .09
_refine_ls_wR_factor_ref         .09
_reflns_d_resolution_high        1.005
_reflns_d_resolution_low         9.882
_reflns_limit_h_max              19
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_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                1474
_reflns_number_total             1925
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b711879a.txt
_cod_data_source_block           sr3a
_cod_original_cell_volume        3595(13)
_cod_original_sg_symbol_Hall     -P_2ac_2n
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7006287