Axially coordinated porphyrins as new rotaxane stoppers
Chichak, Kelly; Walsh, M. Catherine; Branda, Neil R.; Chemical Communications  (2000) 847–; doi:10.1039/b001259i

data_7110898
_publ_section_title
;
 Axially coordinated porphyrins as new rotaxane stoppers
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              847
_journal_paper_doi               10.1039/b001259i
_journal_year                    2000
_chemical_formula_sum            'C166.5 H169 F12 N12 O17.5 P2 Ru2'
_chemical_formula_weight         3110.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.745(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.655(2)
_cell_length_b                   30.385(5)
_cell_length_c                   24.340(4)
_cell_measurement_reflns_used    5453
_cell_measurement_temperature    193(2)
_cell_volume                     8373(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2291
_diffrn_reflns_av_sigmaI/netI    0.4346
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41325
_diffrn_reflns_theta_full        26.52
_diffrn_reflns_theta_max         26.52
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.276
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3236
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     976
_refine_ls_number_reflns         17184
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.2872
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0981P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2673
_reflns_number_gt                4929
_reflns_number_total             17184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001259isup1.cif
_cod_data_source_block           nrb9939
_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_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C166.50 H169 F12 N12 O17.50 P2 Ru2'
_cod_database_code               7110898