meso-Alkylidene (m-benzi)pentaphyrin : A modified pentaphyrin bearing exocyclic double bonds at meso-positions
Chang-Hee Lee; Daniel Gryko; Youngmee Kim.; Sung-Jin Kim.; Seong-Doo Jeong.; Agnieszka Nowak-Krol; Chem.Commun. 46 (2010) 8737–; doi:10.1039/c0cc03263h

data_7105677
_publ_section_title
;
 meso-Alkylidene (m-benzi)pentaphyrin : A modified pentaphyrin bearing
 exocyclic double bonds at meso-positions
;
_journal_name_full               Chem.Commun.
_journal_page_first              8737
_journal_paper_doi               10.1039/c0cc03263h
_journal_volume                  46
_journal_year                    2010
_chemical_formula_sum            'C65 H53 F15 N4 O11 S3'
_chemical_formula_weight         1447.29
_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                71.256(2)
_cell_angle_beta                 74.778(2)
_cell_angle_gamma                85.907(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0190(14)
_cell_length_b                   14.8954(15)
_cell_length_c                   17.1725(17)
_cell_measurement_reflns_used    1576
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      19.84
_cell_measurement_theta_min      2.22
_cell_volume                     3276.3(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      170(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0500
_diffrn_reflns_av_sigmaI/netI    0.2938
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18343
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.492
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.861
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         12498
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.2077
_refine_ls_R_factor_gt           0.0848
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1005P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2226
_reflns_number_gt                3711
_reflns_number_total             12498
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC03263H.TXT
_cod_data_source_block           ym157p-1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7105677