Porphyrinogen tetraanion functioning as a polymetallic assembler: nickel-meso-octaethylporphyrinogen binding four transition metal ions at the periphery
Bonomo, Lucia; Solari, Euro; Martin, Géraldine; Scopelliti, Rosario; Floriani, Carlo; Chemical Communications  (1999) 2319–; doi:10.1039/a907268c

data_7110711
_publ_section_title
;
 Porphyrinogen tetraanion functioning as a polymetallic assembler:
 nickel-meso-octaethylporphyrinogen binding four transition metal ions at
 the periphery
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2319
_journal_paper_doi               10.1039/a907268c
_journal_year                    1999
_chemical_formula_moiety
'C60 H72 Li Mo4 N4 Ni O15, C16 H32 Li O4, C6 H6'
_chemical_formula_sum            'C82 H110 Li2 Mo4 N4 Ni O19'
_chemical_formula_weight         1912.09
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 96.17(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.300(6)
_cell_length_b                   17.269(2)
_cell_length_c                   18.076(2)
_cell_measurement_reflns_used    '413 spots from first image'
_cell_measurement_temperature    143(2)
_cell_volume                     8472(2)
_computing_cell_refinement       'marHKL, marresearch, release 1.9.1, 1997'
_computing_data_collection       'mar345, marresearch, release 1.2.11, 1999'
_computing_data_reduction        marHKL
_computing_molecular_graphics    'Bruker SHELXTL, release 5.1, 1997'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_device_type
'marresearch mar345 Imaging Plate Detector System'
_diffrn_measurement_method
;
phi scan (60 images with a delta phi of three degrees and an exposure time
of three minutes per image)
;
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42857
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.526
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       0.00475(17)
_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   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1010
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0473
_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^)+(0.0822P)^2^+10.7508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1273
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                11822
_reflns_number_total             13785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            907268csup1.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        8473(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7110711