Buckling under Strain: Relief of Steric Pressure Occurs Differently for Samarium(III) Porphyrinogen Complexes of the π-Bound Auxiliary Ligands Cyclopentadienyl and Cyclooctatetraenediyl
Frey, Alistair S. P.; Gardiner, Michael G.; Stringer, Damien N.; Yates, Brian F.; George, Adrian V.; Jensen, Paul; Turner, Peter; Organometallics 26 (2007) 1299–; doi:10.1021/om061143i

data_4072931
_publ_section_title
;
 Buckling under Strain:&#x00A0; Relief of Steric Pressure Occurs
 Differently for Samarium(III) Porphyrinogen Complexes of the \p-Bound
 Auxiliary Ligands Cyclopentadienyl and Cyclooctatetraenediyl
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1299
_journal_paper_doi               10.1021/om061143i
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C43 H59 N4 Sm, 0.25(C6 H14)'
_chemical_formula_sum            'C44.5 H62.5 N4 Sm'
_chemical_formula_weight         803.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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            8
_cell_length_a                   16.794(3)
_cell_length_b                   30.921(5)
_cell_length_c                   15.991(3)
_cell_measurement_reflns_used    973
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.1875
_cell_measurement_theta_min      2.1973
_cell_volume                     8304(3)
_computing_cell_refinement       'SAINT Ver. 6.45  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.054 (Bruker-AXS, 1998)'
_computing_data_reduction        'SAINT Ver. 6.45'
_computing_molecular_graphics    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_computing_publication_material  'modiCIFer-12162005 (Guzei, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58100
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.83
_diffrn_standards_decay_%        2.64
_diffrn_standards_number         115
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2004)
;
_exptl_crystal_colour            orange/red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3356
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
PLATON (Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13)
SQUEEZE (P. v.d. Sluis & A.L. Spek, Acta Cryst. A46, (1990), 194)
;
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         10152
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0419P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0913
_reflns_number_gt                6934
_reflns_number_total             10152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om061143isi20061218_103814.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2n 2ab   '
_cod_original_sg_symbol_H-M      'P b c n     '
_cod_original_formula_sum        'C44.50 H62.50 N4 Sm'
_cod_database_code               4072931