Phosphaalkenes in pi-conjugation with acetylenic arenes.
Geng, Xue-Li; Hu, Qi; Schäfer, Bernhard; Ott, Sascha; Organic letters 12 (2010) 692–695; doi:10.1021/ol902688n

data_1503386
_publ_section_title
;
 Phosphaalkenes in pi-conjugation with acetylenic arenes.
;
_journal_issue                   4
_journal_name_full               'Organic letters'
_journal_page_first              692
_journal_page_last               695
_journal_paper_doi               10.1021/ol902688n
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C79 H83 P2'
_chemical_formula_weight         1094.39
_space_group_IT_number           2
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_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                85.03(3)
_cell_angle_beta                 76.92(3)
_cell_angle_gamma                66.43(3)
_cell_formula_units_Z            1
_cell_length_a                   10.095(2)
_cell_length_b                   10.465(2)
_cell_length_c                   17.655(4)
_cell_measurement_reflns_used    4012
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.872
_cell_measurement_theta_min      2.123
_cell_volume                     1665.2(7)
_computing_cell_refinement       crystalclear
_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        crystalclear
_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      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'rigaku saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.9852
_exptl_absorpt_correction_T_min  0.9789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             587
_exptl_crystal_size_max          0.20
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_exptl_crystal_size_min          0.14
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_refine_ls_number_reflns         5851
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_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0517
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                4502
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol902688n_si_002.cif
_cod_data_source_block           r90616a
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' 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 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1665.2(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1503386