Unique 2D metalloporphyrin networks constructed from iron(ii) and meso-tetra(4-pyridyl)porphyrin
Pan, Long; Kelly, Sean; Huang, Xiaoying; Li, Jing; Chemical Communications  (2002) 2334–; doi:10.1039/b207855d

data_7114239
_publ_section_title
;
 Unique 2D metalloporphyrin networks constructed from iron(ii) and
 meso-tetra(4-pyridyl)porphyrin
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2334
_journal_paper_doi               10.1039/b207855d
_journal_year                    2002
_chemical_formula_moiety         Fe(tpyp)
_chemical_formula_sum            'C40 H24 Fe N8'
_chemical_formula_weight         672.52
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.758(2)
_cell_length_b                   13.758(2)
_cell_length_c                   36.606(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.91
_cell_measurement_theta_min      5.74
_cell_volume                     6928.9(19)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       CAD4/PC
_computing_data_reduction        XCAD4/PC
_computing_molecular_graphics    'Material Studio'
_computing_publication_material  'Windows Word2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_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  0.1739
_diffrn_reflns_av_sigmaI/netI    0.1462
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3286
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        +-3.0
_diffrn_standards_interval_count 300
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.974
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Square-plate
_exptl_crystal_F_000             2768
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         593
_refine_ls_number_restraints     146
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.2239
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+15.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1071
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                593
_reflns_number_total             1701
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207855d.txt
_cod_data_source_block           sk2-2e-t
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      I4(1)/acd
_cod_database_code               7114239