(Benzoylmethyl)triphenylphosphonium iodide: supramolecular zigzag chains <i>via</i> C—H···O hydrogen bonding stabilized by C—H···I interactions
Mahimaidoss Baby Mariyatra; Balasubramanian Kalyanasundari; Krishanaswamy Panchanatheswaran; Goeta, Andres E.; Acta Crystallographica Section E 59 (2003) o255–o257; doi:10.1107/S1600536803002137

data_2202110
_publ_section_title
;
 (Benzoylmethyl)triphenylphosphonium iodide: supramolecular zigzag
 chains <i>via</i> C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonding
 stabilized by C---H&#x00B7;&#x00B7;&#x00B7;I interactions
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o255
_journal_page_last               o257
_journal_paper_doi               10.1107/S1600536803002137
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C26 H22 O P +, I -'
_chemical_formula_moiety         'C26 H22 O P +, I -'
_chemical_formula_sum            'C26 H22 I O P'
_chemical_formula_weight         508.31
_chemical_melting_point          'decomposes above 473 K'
_chemical_name_systematic
;
(Benzoylmethyl)triphenylphosphonium iodide
;
_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                   10.870(2)
_cell_length_b                   18.932(2)
_cell_length_c                   22.135(3)
_cell_measurement_reflns_used    805
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.55
_cell_measurement_theta_min      10.16
_cell_volume                     4555.2(11)
_computing_cell_refinement       SMART-NT
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-NT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON97 (Spek, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART 1K 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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29262
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(XPREP in SHELXTL; Bruker, 1998)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.735
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0193P)^2^+4.7P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                4873
_reflns_number_total             5663
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6212.cif
_cod_data_source_block           I
_cod_database_code               2202110
_cod_database_fobs_code          2202110