Supramolecular self-assembly of a fluorinated Zn porphyrin. Molecular structure of a two-dimensional network of amine-functionalized, hexacoordinated Zn porphyrins
Barkigia, Kathleen M.; Battioni, Pierrette; Riou, Vanessa; Mansuy, Daniel; Fajer, Jack; Chemical Communications  (2002) 956–; doi:10.1039/b202513m

data_7114528
_publ_section_title
;
 Supramolecular self-assembly of a fluorinated Zn porphyrin. Molecular
 structure of a two-dimensional network of amine-functionalized,
 hexacoordinated Zn porphyrins
;
_journal_issue                   9
_journal_name_full               'Chemical Communications'
_journal_page_first              956
_journal_paper_doi               10.1039/b202513m
_journal_year                    2002
_chemical_compound_source        'methylene chloride/pentane/methanol'
_chemical_formula_sum            'C56 H40 F16 N8 Zn'
_chemical_formula_weight         1194.33
_chemical_name_systematic
; 
? 
;
_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
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.08(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.038(1)
_cell_length_b                   13.284(2)
_cell_length_c                   16.600(2)
_cell_measurement_reflns_used    36418
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      31.37
_cell_measurement_theta_min      2.64
_cell_volume                     2476.9(5)
_computing_cell_refinement       'Denzo (Otwinowski and Minor)'
_computing_data_collection
;
The software provided with the MAR345 image plate detector was used to
collect the data.
;
_computing_data_reduction        'Denzo/Scalepack (Otwinowski and Minor)'
_computing_molecular_graphics
;
SHELXTL Version 5.0 (Sheldrick, 1995) and other in-house programs.
;
_computing_publication_material  'CIFTAB provided with SHELXS-86'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'MAR345 image plate detector'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_source         'X-rays from beamline X7B at the NSLS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.92730
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36418
_diffrn_reflns_theta_max         31.37
_diffrn_reflns_theta_min         2.64
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       0.0114(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         3306
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_restrained_S_obs      1.086
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/esd_mean        0.009
_refine_ls_shift/su_max          0.056
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1438P)^2^+3.6417P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2135
_refine_ls_wR_factor_ref         0.2089
_reflns_number_gt                3080
_reflns_number_total             3306
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202513m.txt
_cod_data_source_block           parisfin1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7114528