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_7114238
_publ_section_title
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 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
; 
Catena (mu4-meso-tetrkis(4-pyridyl)porphyrin-iron(II)) 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   18.1781(11)
_cell_length_b                   13.7783(8)
_cell_length_c                   13.7565(8)
_cell_measurement_reflns_used    6292
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.4
_cell_volume                     3445.5(4)
_computing_cell_refinement       'SAINT+ V6.02A (Bruker-AXS, 2001)'
_computing_data_collection       'SMART (Bruker-AXS, 2001)'
_computing_data_reduction        'SAINT+ V6.02A (Bruker-AXS, 2001)'
_computing_molecular_graphics    'Materials Studio(MCI, 2001)'
_computing_publication_material  'Window Word2000'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean .8
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker-AXS Smart APEX'
_diffrn_measurement_method       '0.3 deg omeg slices'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10497
_diffrn_reflns_theta_full        28.56
_diffrn_reflns_theta_max         28.56
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    0.479
_exptl_absorpt_correction_T_max  0.9999
_exptl_absorpt_correction_T_min  0.9043
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS V2.03 (Bruker-AXS, 2001)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         1879
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0400P)^2^+7.3000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                1879
_reflns_number_total             2152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207855d.txt
_cod_data_source_block           sk2-2e
_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 
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_cod_original_sg_symbol_H-M      Cmca
_cod_database_code               7114238