Computational Insights into the Acceptor Chemistry of Phosphenium Cations
Bobby D. Ellis; Paul J. Ragogna; Charles L. B. Macdonald; Inorganic Chemistry 43 (2004) 7857–7867; doi:10.1021/ic0488738

data_4312057
_publ_contact_author_address
;
Dept. of Chemistry and Biochemistry
University of Windsor
Windsor, Ontario N9B 3P4
Canada
;
_publ_contact_author_email       ' cmacd@uwindsor.ca '
_publ_contact_author_fax         ' (519) 973-7098 '
_publ_contact_author_name        ' Charles L. B. Macdonald'
_publ_contact_author_phone       ' (519) 253-3000 ext. 3991 '
_publ_section_title
;
 Computational Insights into the Acceptor Chemistry of Phosphenium Cations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7857
_journal_page_last               7867
_journal_paper_doi               10.1021/ic0488738
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C23 H30 N2 P, Cl4 Ga, 0.5(C6 H6)'
_chemical_formula_sum            'C26 H33 Cl4 Ga N2 P'
_chemical_formula_weight         616.07
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2004-06-15
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_cell_angle_alpha                90
_cell_angle_beta                 114.76(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.80(2)
_cell_length_b                   20.748(6)
_cell_length_c                   19.343(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      20.7
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_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction
;
teXsan for Windows version 1.06 (MSC, 1997-1999)
;
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w-2\q
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_diffrn_orient_matrix_UB_12      0.04059
_diffrn_orient_matrix_UB_13      -0.03010
_diffrn_orient_matrix_UB_21      -0.01833
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_diffrn_orient_matrix_UB_32      -0.00641
_diffrn_orient_matrix_UB_33      -0.00088
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.214
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_max         50.05
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        5.67
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_exptl_absorpt_process_details
;
North,Phillips & Mathews, 1968
;
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
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_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.579
_refine_diff_density_min         -0.340
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_refine_ls_extinction_coef       0.00052(8)
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;
Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
;
_refine_ls_extinction_method     SHELXL
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_refine_ls_number_reflns         5969
_refine_ls_number_restraints     272
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_refine_ls_R_factor_all          0.3244
_refine_ls_R_factor_gt           0.0745
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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;
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2798
_reflns_number_gt                1596
_reflns_number_total             5969
_reflns_threshold_expression     I>2.00\s(I)
_cod_data_source_file            ic0488738si20040816_054427.cif
_cod_data_source_block           paul9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'psi scan' changed to 'psi-scan'
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_cell_volume        6122(7)
_cod_original_sg_symbol_Hall     '-P 2yab '
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C26 H33 Cl4 Ga N2 P '
_cod_database_code               4312057