Crystal structure of tris(1,10-phenanthroline-N,N')iron(II) suberate tetradecahydrate, [Fe(C~12~H~8~N~2~)~3~](C~8~H~12~O~4~) · 14H~2~O
Z.-F. Li; Y.-Q. Zheng; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 162–164; doi:

data_8101727
_publ_section_title
;
Crystal structure of tris(1,10-phenanthroline-N,N')iron(II) suberate 
tetradecahydrate, [Fe(C~12~H~8~N~2~)~3~](C~8~H~12~O~4~) &#x00B7; 14H~2~O
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              162
_journal_page_last               164
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '[Fe(phen)~3~]C~8~H~12~O~4~ &#x00B7; 14H~2~O'
_chemical_formula_sum            'C44 H64 Fe N6 O18'
_chemical_formula_weight         1020.86
_chemical_name_systematic
; 
tris(1,10-phenanthroline-N,N')iron(II) suberate tetradecahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 114.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.318(5)
_cell_length_b                   12.097(2)
_cell_length_c                   19.446(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      12.54
_cell_measurement_theta_min      5.03
_cell_volume                     4998(2)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1997)'
_computing_data_reduction        'SHELXTL (Siemens, 1994)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\q/2\q 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  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6756
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        no
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.379
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (SHELDRICK, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.00099(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0488
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+3.3748P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                4110
_reflns_number_total             5740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1466.cff
_cod_data_source_block           '[Fe(phen)3]C8H12O4&#x00B7;14H2O'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        4997.8(21)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C44 H64 Fe1 N6 O18'
_cod_database_code               8101727