Intermolecular interactions in solid-state metalloporphyrins and their impacts on crystal and molecular structures.
Hunter, Seth C.; Smith, Brenda A.; Hoffmann, Christina M.; Wang, Xiaoping; Chen, Yu-Sheng; McIntyre, Garry J.; Xue, Zi-Ling; Inorganic chemistry 53 (2014) 11552–11562; doi:10.1021/ic5015835

data_4341388
_publ_section_title
;
 Intermolecular interactions in solid-state metalloporphyrins and their
 impacts on crystal and molecular structures.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11552
_journal_page_last               11562
_journal_paper_doi               10.1021/ic5015835
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C44 H28 Cl Fe N4'
_chemical_formula_sum            'C44 H28 Cl Fe N4'
_chemical_formula_weight         704.03
_chemical_name_common            Fe(TPP)Cl
_chemical_name_systematic
; 
Chloro(meso-tetraphenylporphyrinato)iron(Ill) 
;
_space_group_IT_number           79
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.4761(6)
_cell_length_b                   13.4761(6)
_cell_length_c                   9.6889(6)
_cell_measurement_reflns_used    1045
_cell_measurement_temperature    20(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      2.5
_cell_volume                     1759.56(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      20(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'image plate detector'
_diffrn_measurement_method       Laue
_diffrn_radiation_monochromator  'Gd2O3 doped BaFBr:Eu2+'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.83880
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1893
_diffrn_reflns_theta_full        21.00
_diffrn_reflns_theta_max         35.41
_diffrn_reflns_theta_min         3.57
_diffrn_refln_wavelength_id      neut
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal bipyramidal'
_exptl_crystal_F_000             488
_exptl_crystal_size_max          1.50
_exptl_crystal_size_mid          1.00
_exptl_crystal_size_min          1.00
_refine_diff_density_max         0.543
_refine_diff_density_min         -1.114
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         1263
_refine_ls_number_restraints     52
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0232P)^2^+5.9811P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                1045
_reflns_number_total             1263
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic5015835_si_002.cif
_cod_data_source_block           neutron20K
_cod_depositor_comments
'Adding full bibliography for 4341385--4341388.cif.'
_cod_original_sg_symbol_H-M      I4
_cod_database_code               4341388