Low-Spin Bis(2-methylimidazole)(octaethylporphyrinato)iron(III) Chloride (perp-[Fe(OEP)(2-MeHIm)2]Cl): A Consequence of Hydrogen Bonding?
Hu, Chuanjiang; Noll, Bruce C.; Schulz, Charles E.; Scheidt, W. Robert; Inorganic Chemistry 45 (2006) 9721–9728; doi:10.1021/ic061014u

data_4332879
_publ_section_title
;
 Low-Spin Bis(2-methylimidazole)(octaethylporphyrinato)iron(III) Chloride
 (perp-[Fe(OEP)(2-MeHIm)2]Cl):&#x00A0; A Consequence of Hydrogen Bonding?
;
_journal_issue                   24
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9721
_journal_page_last               9728
_journal_paper_doi               10.1021/ic061014u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C44 H56 Fe N8, 3(C H Cl3), Cl'
_chemical_formula_sum            'C47 H59 Cl10 Fe N8'
_chemical_formula_weight         1146.37
_chemical_melting_point          ?
_chemical_name_common            Fe(OEP)(2-MeHIm)2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 109.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.066(3)
_cell_length_b                   20.883(4)
_cell_length_c                   19.245(4)
_cell_measurement_reflns_used    8310
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1538
_cell_measurement_theta_min      2.2563
_cell_volume                     5323(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'BRUKER SAINT/XPREP'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'BRUKER SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            86704
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.7027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Blessing, R. H. (1995) Acta Cryst. A51, 33-38.'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .426
_refine_diff_density_min         -.409
_refine_diff_density_rms         .062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         13213
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+3.0041P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                10576
_reflns_number_total             13213
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061014usup1.cif
_cod_data_source_block           final
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

'_symmetry_cell_setting' value
'Monoclinic' changed to 'monoclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5323.1(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332879