The thermal C2-C6/[2 + 2] cyclisation of enyne-allenes: reversible diradical formation.
Cinar, Mehmet Emin; Vavilala, Chandrasekhar; Fan, Jian; Schmittel, Michael; Organic & biomolecular chemistry 9 (2011) 3776–3779; doi:10.1039/c0ob01275k

data_7151837
_publ_section_title
;
 The thermal C2-C6/[2 + 2] cyclisation of enyne-allenes: reversible
 diradical formation.
;
_journal_issue                   10
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3776
_journal_page_last               3779
_journal_paper_doi               10.1039/c0ob01275k
_journal_volume                  9
_journal_year                    2011
_chemical_formula_moiety         'C36 H32 O P'
_chemical_formula_sum            'C36 H32 O P'
_chemical_formula_weight         511.59
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.34(3)
_cell_angle_beta                 107.73(3)
_cell_angle_gamma                102.33(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0854(18)
_cell_length_b                   13.430(3)
_cell_length_c                   13.560(3)
_cell_measurement_reflns_used    4754
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.15
_cell_measurement_theta_min      2.45
_cell_volume                     1512.0(7)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker P4'
_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
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_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18641
_diffrn_reflns_theta_full        28.23
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9732
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;Crystal description with 6 faces,
X-SHAPE 1.06 (STOE & Cie, 1999)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
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_exptl_crystal_size_min          0.17
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_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^)+(0.0583P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1455
_reflns_number_gt                2057
_reflns_number_total             6849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob01275k.txt
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_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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'contr' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

'_atom_sites_solution_primary' value 'heavy atom' was changed to
'heavy'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        1512.0(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7151837