Lanthanide organometallic chemistry based on the porphyrinogen skeleton: acetylene and ethylene bridging praseodymium and neodymium η5:η1:η5:η1-bonded to meso-octaethylporphyrinogen
Campazzi, Elisa; Solari, Euro; Scopelliti, Rosario; Floriani, Carlo; Chemical Communications  (1999) 1617–; doi:10.1039/a904032c

data_7110599
_publ_section_title
;
 Lanthanide organometallic chemistry based on the porphyrinogen skeleton:
 acetylene and ethylene bridging praseodymium and neodymium
 \h5:\h1:\h5:\h1-bonded to meso-octaethylporphyrinogen
;
_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1617
_journal_paper_doi               10.1039/a904032c
_journal_year                    1999
_chemical_formula_moiety         'C74 H96 N8 Na4 Pr2, 4(C6 H6)'
_chemical_formula_sum            'C98 H120 N8 Na4 Pr2'
_chemical_formula_weight         1783.80
_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                   15.2320(10)
_cell_length_b                   15.2320(10)
_cell_length_c                   18.729(2)
_cell_measurement_reflns_used    '419 spots from the first image'
_cell_measurement_temperature    143(2)
_cell_volume                     4345.4(6)
_computing_cell_refinement       'marresearch marHKL, release 1.9.1'
_computing_data_collection       'marresearch mar345, release 1.2.4'
_computing_data_reduction        'marresearch marHKL'
_computing_molecular_graphics    'Bruker SHELXTL, release 5.1'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device_type  'mar345, Image Plate Detector'
_diffrn_measurement_method       '\p scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25123
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1852
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.381
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0152(7)
_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_ref   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0654P)^2^+0.4308P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0971
_reflns_number_gt                3239
_reflns_number_total             3801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904032csup1.cif
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P4(2)/n
_cod_database_code               7110599