Triphenyl(3,4,5-trimethoxybenzyl)phosphonium chloride monohydrate
Barkell, Alice M.; Sharp, Jonathan; Simpson, Stephen J.; Acta Crystallographica Section E 64 (2008) o1876–; doi:10.1107/S1600536808027712

data_2219573
_publ_section_title
;
 Triphenyl(3,4,5-trimethoxybenzyl)phosphonium chloride monohydrate
;
_journal_coeditor_code           FJ2146
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1876
_journal_paper_doi               10.1107/S1600536808027712
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C28 H28 O3 P + , Cl - , H2 O'
_chemical_formula_moiety         'C28 H28 O3 P + , Cl - , H2 O'
_chemical_formula_sum            'C28 H30 Cl O4 P'
_chemical_formula_weight         496.94
_chemical_name_systematic
;
Triphenyl(3,4,5-trimethoxybenzyl)phosphonium chloride monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                111.020(9)
_cell_angle_beta                 95.895(7)
_cell_angle_gamma                108.697(11)
_cell_formula_units_Z            2
_cell_length_a                   10.5818(8)
_cell_length_b                   10.6160(15)
_cell_length_c                   13.8876(15)
_cell_measurement_pressure       101.3
_cell_measurement_reflns_used    40
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      9.00
_cell_volume                     1337.0(3)
_computing_cell_refinement       'XSCANS  (Bruker, 1997)'
_computing_data_collection       'XSCANS (Bruker, 1997)'
_computing_data_reduction        'XSCANS  (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL  (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device       'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0134
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6874
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.5
_diffrn_standards_interval_count 147
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     313
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0485P)^2^+0.4603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                4821
_reflns_number_total             5905
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fj2146.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     ' -P 1'
_cod_database_code               2219573
_cod_database_fobs_code          2219573