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_7204698
_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,H2 O'
_chemical_formula_sum            'C39 H32 Fe Hg I4 N6 O2'
_chemical_formula_weight         1380.8
_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                87.378(3)
_cell_angle_beta                 75.441(3)
_cell_angle_gamma                83.887(3)
_cell_formula_units_Z            2
_cell_length_a                   11.200(2)
_cell_length_b                   13.028(3)
_cell_length_c                   14.620(3)
_cell_measurement_temperature    150
_cell_volume                     2052.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_ambient_temperature      150(2)
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            18486
_diffrn_reflns_theta_max         28.3
_exptl_absorpt_coefficient_mu    7.105
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plates'
_exptl_crystal_F_000             1284.0
_refine_diff_density_max         1.85
_refine_diff_density_min         -1.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.28
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     250
_refine_ls_number_reflns         8694
_refine_ls_R_factor_gt           0.024
_refine_ls_shift/su_max          0.031
_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         0.037
_reflns_number_gt                8694
_reflns_number_total             9316
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b306750e.txt
_cod_data_source_block           VMR4_A1-(acetone)(H2O)
_cod_original_cell_volume        2053(1)
_cod_database_code               7204698