First trigonal-antiprismatic tris-dichloroglyoximate iron(ii) clathrochelate and its reactivity in nucleophilic substitution reactionsElectronic supplementary information (ESI) available: EXAFS oscillations, k2?(k), and RDA curves of six boron- and tin-capped iron(ii) clathrochelates. See http://www.rsc.org/suppdata/nj/b2/b211623e/
Voloshin, Yan Z.; Varzatskii, Oleg A.; Palchik, Aleksei V.; Strizhakova, Nataly G.; Vorontsov, Ivan I.; Antipin, Mikhail Yu.; Kochubey, Dmitry I.; Novgorodov, Boris N.; New Journal of Chemistry 27 (2003) 1148–; doi:10.1039/b211623e

data_7050513
_publ_section_title
;
 First trigonal-antiprismatic tris-dichloroglyoximate iron(ii)
 clathrochelate and its reactivity in nucleophilic substitution
 reactionsElectronic supplementary information (ESI) available: EXAFS
 oscillations, k2?(k), and RDA curves of six boron- and tin-capped
 iron(ii) clathrochelates. See
 http://www.rsc.org/suppdata/nj/b2/b211623e/
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1148
_journal_paper_doi               10.1039/b211623e
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety
;
C6 Cl12 Fe N6 O6 Sn2 2-, 2(C8 H24 N4 P 1+)
;
_chemical_formula_sum            'C22 H48 Cl12 Fe N14 O6 P2 Sn2'
_chemical_formula_weight         1385.31
_chemical_name_common
;
Di(tetra(dimethylamido)phosphonium)(2+) 1,8-
Bis(trichlorostannato)-2,7,9,14,15,20-hexaoxa-3,6,10,13,16,19-hexaaza-
4,5,11,12,17,18-hexachlorobicyclo-(6.6.6)eicosa-3,5,10,12,16,18-hexaene
iron(ii) (2-)
;
_chemical_name_systematic
;
?
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.498(9)
_cell_length_b                   8.584(4)
_cell_length_c                   29.979(13)
_cell_measurement_reflns_used    74
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     5018(4)
_computing_cell_refinement       'SAINTPlus (Bruker, 1998a)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        'SAINTPlus (Bruker, 1998a)'
_computing_molecular_graphics    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_publication_material  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_refinement  'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_computing_structure_solution    'SHELXTL ver. 5.1 (Sheldrick, 1998b)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            49459
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.026
_exptl_absorpt_correction_T_max  0.694289
_exptl_absorpt_correction_T_min  0.421459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998a)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.834
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.476
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.185
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.62(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     549
_refine_ls_number_reflns         12134
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                8142
_reflns_number_total             12134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b211623e.txt
_cod_data_source_block           29jn
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 n a 2(1)'
_cod_database_code               7050513