Crystal structure of benzyltriphenylphosphonium chloride monohydrate
Ahmad, Jimmy; Abdul Halim, Siti Nadiah; How, Fiona N.-F.; Acta Crystallographica Section E 71 (2015) o410–o411; doi:10.1107/S2056989015009159

data_2240751
_publ_section_title
;
 Crystal structure of benzyltriphenylphosphonium chloride monohydrate
;
_journal_coeditor_code           SU5134
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o410
_journal_page_last               o411
_journal_paper_doi               10.1107/S2056989015009159
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C25 H22 P +, Cl -, H2 O'
_chemical_formula_moiety         'C25 H22 P +, Cl -, H2 O'
_chemical_formula_sum            'C25 H24 Cl O P'
_chemical_formula_weight         406.86
_chemical_name_systematic
;
Benzyltriphenylphosphonium chloride monohydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.728(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7368(8)
_cell_length_b                   19.7474(17)
_cell_length_c                   11.4170(9)
_cell_measurement_reflns_used    2649
_cell_measurement_temperature    100.1(6)
_cell_measurement_theta_max      30.1260
_cell_measurement_theta_min      3.5970
_cell_volume                     2066.4(3)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>OLEX2.solve</i> (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      100.1(6)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12625
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.25
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.717
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0953
_refine_ls_R_factor_gt           0.0669
_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^)+(0.0844P)^2^+1.2017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1645
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                3901
_reflns_number_total             5434
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su5134sup1.cif
_cod_data_source_block           I
_cod_database_code               2240751
_cod_database_fobs_code          2240751