Polymorphs and pseudo-polymorphs: nine crystals containing [Fe(phen)3]2+ associated with [HgI4]2?
Maharaj, Felicia; Russell, Vanessa; Chow, Hong; Page, Michael; Scudder, Marcia; Craig, Don; Dance, Ian; CrystEngComm 5 (2003) 285–; doi:10.1039/b306750e

data_7204701
_publ_section_title
;
 Polymorphs and pseudo-polymorphs: nine crystals containing
 [Fe(phen)3]2+ associated with [HgI4]2?
;
_journal_issue                   49
_journal_name_full               CrystEngComm
_journal_page_first              285
_journal_paper_doi               10.1039/b306750e
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C36 H24 Fe N6 2+,Hg I4 2-,C3 H6 O'
_chemical_formula_sum            'C39 H30 Fe Hg I4 N6 O'
_chemical_formula_weight         1362.8
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                76.06(2)
_cell_angle_beta                 83.63(2)
_cell_angle_gamma                87.07(3)
_cell_formula_units_Z            1
_cell_length_a                   9.709(4)
_cell_length_b                   9.885(4)
_cell_length_c                   10.814(5)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    294
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     1000.8(7)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3730
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    7.283
_exptl_absorpt_correction_T_max  0.63
_exptl_absorpt_correction_T_min  0.30
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.26
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             632.0
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.28
_refine_diff_density_min         -2.28
_refine_ls_abs_structure_details
;
The enantiomer was confirmed, the alternative giving R,wR 0.076,0.089
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.96
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     234
_refine_ls_number_reflns         2792
_refine_ls_R_factor_gt           0.061
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.068
_reflns_number_gt                2792
_reflns_number_total             3730
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b306750e.txt
_cod_data_source_block           DID254_C-(acetone)
_cod_database_code               7204701