Expanding the phosphorus-carbon analogy: formation of an unprecedented 5-phosphasemibullvalene derivative
Massimo Rigo; Manuela Weber; Christian Muller; Chem.Commun. 52 (2016) 7090–; doi:

data_7118998
_publ_section_title
;
 Expanding the phosphorus-carbon analogy: formation of an unprecedented
 5-phosphasemibullvalene derivative
;
_journal_name_full               Chem.Commun.
_journal_page_first              7090
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C29 H21 P Se'
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_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-20 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;
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_cell_angle_gamma                71.6074(7)
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_cell_length_a                   9.4639(2)
_cell_length_b                   10.1522(2)
_cell_length_c                   14.1214(3)
_cell_measurement_reflns_used    9470
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.27
_cell_volume                     1257.47(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Diamond 2.1e'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'D8 Venture, Bruker Photon CMOS Detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0431
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
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_diffrn_source                   'sealed tube'
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_platon_squeeze_details
;
The general procedure (based on a preliminary implementation of the technique)
has been described in more detail in: Acta Cryst. (1990), A46, 194 as the 
'BYPASS procedure' P. v.d. Sluis & A.L. Spek) 
;
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0370P)^2^+0.3556P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
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_shelx_estimated_absorpt_t_min   0.659
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_shelx_res_checksum              39453