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_7110598
_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
'C90 H132 N8 Na2 Nd2 O4, C36 H72 Na2 O16, 2(C4 H8 O)'
_chemical_formula_sum            'C134 H220 N8 Na4 Nd2 O22'
_chemical_formula_weight         2675.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.08(3)
_cell_angle_beta                 111.51(2)
_cell_angle_gamma                95.86(2)
_cell_formula_units_Z            1
_cell_length_a                   15.530(3)
_cell_length_b                   15.847(4)
_cell_length_c                   16.647(5)
_cell_measurement_reflns_used    '252 spots from the first image'
_cell_measurement_temperature    143(2)
_cell_volume                     3359(2)
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13373
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.136
_refine_diff_density_rms         0.173
_refine_ls_extinction_coef       0.042(3)
_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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     767
_refine_ls_number_reflns         8475
_refine_ls_number_restraints     281
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0842
_refine_ls_shift/su_max          0.058
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1946P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2253
_refine_ls_wR_factor_ref         0.2489
_reflns_number_gt                6344
_reflns_number_total             8475
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            904032csup1.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_cell_volume        3358.8(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7110598