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_7204704
_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-,C2 H6 O S,H2 O'
_chemical_formula_sum            'C38 H32 Fe Hg I4 N6 O2 S'
_chemical_formula_weight         1400.8
_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_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_cell_angle_alpha                82.22(4)
_cell_angle_beta                 81.78(4)
_cell_angle_gamma                82.97(4)
_cell_formula_units_Z            2
_cell_length_a                   11.442(11)
_cell_length_b                   12.816(7)
_cell_length_c                   14.937(9)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     2136(3)
_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_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6139
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.875
_exptl_absorpt_correction_T_max  0.53
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.18
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304.0
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         3.96
_refine_diff_density_min         -2.44
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.67
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3960
_refine_ls_R_factor_gt           0.071
_refine_ls_shift/su_max          0.005
_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         0.088
_reflns_number_gt                3960
_reflns_number_total             5869
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b306750e.txt
_cod_data_source_block           DID294_A-(dmso)(H2O)
_cod_database_code               7204704