5,10,15,20-Tetrakis(1-methylpyridinium-4-yl)porphyrin tetraiodide tetrahydrate
Lourenço, Leandro M. O.; Fernandes, José A.; Neves, Maria G. P. M. S.; Cavaleiro, José A. S.; Tomé, João P. C.; Almeida Paz, Filipe A.; Acta Crystallographica Section E 67 (2011) o3157–o3158; doi:10.1107/S1600536811043844

data_2232958
_publ_section_title
;
 5,10,15,20-Tetrakis(1-methylpyridinium-4-yl)porphyrin tetraiodide
 tetrahydrate
;
_journal_coeditor_code           TK5003
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3157
_journal_page_last               o3158
_journal_paper_doi               10.1107/S1600536811043844
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C44 H38 N8 2+, 4I -, 4H2 O'
_chemical_formula_moiety         'C44 H38 N8 2+, 4(I -), 4(H2 O)'
_chemical_formula_sum            'C44 H46 I4 N8 O4'
_chemical_formula_weight         1258.49
_chemical_name_systematic
;
5,10,15,20-Tetrakis(1-methylpyridinium-4-yl)porphyrin tetraiodide
tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.0250(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3331(4)
_cell_length_b                   6.52090(10)
_cell_length_c                   30.5663(5)
_cell_measurement_reflns_used    8573
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      62.19
_cell_measurement_theta_min      3.65
_cell_volume                     4831.43(13)
_computing_cell_refinement       'APEX2 (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker X8 KappaCCD APEXII'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            47661
_diffrn_reflns_theta_full        62.73
_diffrn_reflns_theta_max         62.73
_diffrn_reflns_theta_min         7.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    20.647
_exptl_absorpt_correction_T_max  0.2889
_exptl_absorpt_correction_T_min  0.1042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 1997)
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.734
_refine_diff_density_min         -2.791
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         7346
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0481P)^2^+42.1978P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                7013
_reflns_number_total             7346
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5003.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2232958
_cod_database_fobs_code          2232958