Triphenyl(benzoylmethyl)phosphonium nitrate: a three-dimensional hydrogen-bonded network
Baby Mariyatra, Mahimaidoss; Panchanatheswaran, Krishnaswamy; Goeta, Andres E.; Acta Crystallographica Section E 58 (2002) o807–o809; doi:10.1107/S1600536802011431

data_2201546
_publ_section_title
;
 Triphenyl(benzoylmethyl)phosphonium nitrate: a three-dimensional
 hydrogen-bonded network
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o807
_journal_page_last               o809
_journal_paper_doi               10.1107/S1600536802011431
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C26 H22 O P 1+, N O3 1-'
_chemical_formula_moiety         'C26 H22 O P 1+, N O3 1-'
_chemical_formula_sum            'C26 H22 N O4 P'
_chemical_formula_weight         443.42
_chemical_melting_point          465.5
_chemical_name_common            'Triphenyl(benzoylmethyl)phosphonium nitrate'
_chemical_name_systematic
;
Triphenyl(benzoylmethyl)phosphonium nitrate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.7617(5)
_cell_length_b                   19.1957(7)
_cell_length_c                   21.4568(9)
_cell_measurement_reflns_used    940
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.50
_cell_measurement_theta_min      10.24
_cell_volume                     4432.5(3)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1998)'
_computing_molecular_graphics    'PLATON97 (Spek, 1997)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART-6000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63180
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.90
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.263
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0594P)^2^+1.9368P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                5801
_reflns_number_total             6766
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6140.cif
_cod_data_source_block           I
_cod_database_code               2201546