Phosphaquinomethane and Phosphathienoquinomethanes, and Their Anion Radicals
Fumiki Murakami; Shigeru Sasaki; Masaaki Yoshifuji; Journal of the American Chemical Society 127 (2005) 8926–8927; doi:10.1021/ja052271l

data_4111793
_publ_contact_author_address
;
    Department of Chemistry, Graduate School of Science, Tohoku University,
 Aoba, Sendai 980-8578, Japan
;
_publ_contact_author_email       ' sasaki@mail.tains.tohoku.ac.jp '
_publ_contact_author_fax         ' 81-22-217-6562 '
_publ_contact_author_name        ' Shigeru Sasaki '
_publ_contact_author_phone       ' 81-22-217-6561 '
_publ_section_title
;
 Phosphaquinomethane and Phosphathienoquinomethanes, and Their Anion
 Radicals
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8926
_journal_page_last               8927
_journal_paper_doi               10.1021/ja052271l
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C37 H45 P S '
_chemical_formula_sum            'C37 H45 P S'
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_chemical_melting_point          435(1)
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_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Fri Feb  1 23:01:21 2002'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 96.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.595(6)
_cell_length_b                   18.095(4)
_cell_length_c                   16.820(3)
_cell_measurement_temperature    125.2
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_computing_cell_refinement       PROCESS
_computing_data_collection       PROCESS
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
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_computing_structure_solution    'DIRDIF94 (PATTY)'
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_diffrn_measured_fraction_theta_full 0.9803
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_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       prisum
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_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
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_refine_diff_density_min         -0.34
_refine_ls_extinction_coef       0.015(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 gaussian isotropic'
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_refine_ls_shift/su_max          0.0092
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0478
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_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja052271lsi20050516_091345.cif
_cod_data_source_block           pctollt
_cod_original_cell_volume        3206(1)
_cod_original_formula_sum        'C37 H45 P S '
_cod_database_code               4111793