Porphyrin "Flying-Saucers": Solid State and Solution Structure of a Novel Pentameric Array of Axially-Ligated Canted Porphyrins
Enzo Alessio; Silvano Geremia; Stefano Mestroni; Ivana Srnova; Miroslav Slouf; Teresa Gianferrara; Anna Prodi; Inorganic Chemistry 38 (1999) 2527–2529; doi:10.1021/ic990084g

data_4322025
_publ_section_title
;
 Porphyrin "Flying-Saucers": Solid State and Solution Structure of a Novel
 Pentameric Array of Axially-Ligated Canted Porphyrins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2527
_journal_page_last               2529
_journal_paper_doi               10.1021/ic990084g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C299 H319 Cl3 N24 O4 Ru4 Zn'
_chemical_formula_weight         4889
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           86
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4bc'
_symmetry_space_group_name_H-M   'P 42/n :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            2
_cell_length_a                   31.551(1)
_cell_length_b                   31.551(1)
_cell_length_c                   12.900(1)
_cell_measurement_reflns_used    'all - Denzo'
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.5
_cell_measurement_theta_min      3.0
_cell_volume                     12841.5(11)
_computing_cell_refinement       Scalepack
_computing_data_collection       MAR345
_computing_data_reduction        DENZO
_computing_molecular_graphics    PLATON
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device_type  'image plate mar345'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  'silicone 110'
_diffrn_radiation_source         wiggler
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.102
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       1
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            34906
_diffrn_reflns_theta_max         23.08
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        'no standards'
_diffrn_standards_interval_count 'no standards'
_diffrn_standards_interval_time  'no standards'
_diffrn_standards_number         'no standards'
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_T_max  'not done'
_exptl_absorpt_correction_T_min  'not done'
_exptl_absorpt_correction_type   'not done'
_exptl_crystal_colour            scarlet
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             3758
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_ls_extinction_coef       0.00066(18)
_refine_ls_extinction_expression Fc^*^=3DkFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     576
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1587P)^2^+37.2075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2370
_refine_ls_wR_factor_ref         0.2450
_reflns_number_gt                4040
_reflns_number_total             5090
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic990084g.cif
_cod_data_source_block           1Zn
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1587P)^2^+37.2075P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1587P)^2^+37.2075P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        12841(1)
_cod_original_sg_symbol_H-M      'P 42/n'
_cod_original_formula_sum        'C299 H319 N24 O4 Ru4 Zn Cl3'
_cod_database_code               4322025