Crystal structure of (<i>n</i>-butyl)[2-(2,6-dimethoxyphenyl)-6-methylphenyl](2-methoxyphenyl)phosphonium chloride monohydrate
Feng, Ge; Filatov, Alexander S.; Jordan, Richard F.; Acta Crystallographica Section E 72 (2016) 174–177; doi:10.1107/S2056989015024780

data_2241449
_publ_section_title
;
 Crystal structure of
 (<i>n</i>-butyl)[2-(2,6-dimethoxyphenyl)-6-methylphenyl](2-methoxyphenyl)phosphonium
 chloride monohydrate
;
_journal_coeditor_code           HG5467
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              174
_journal_page_last               177
_journal_paper_doi               10.1107/S2056989015024780
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C26 H32 O3 P +, Cl -, H2 O'
_chemical_formula_moiety         'C26 H32 O3 P +, Cl -, H2 O'
_chemical_formula_sum            'C26 H34 Cl O4 P'
_chemical_formula_weight         476.95
_chemical_name_systematic
'(<i>n</i>-Butyl)[2-(2,6-dimethoxyphenyl)-6-methylphenyl](2-methoxyphenyl)phosphonium chloride monohydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.836(2)
_cell_angle_beta                 98.481(2)
_cell_angle_gamma                94.188(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6920(6)
_cell_length_b                   10.2790(6)
_cell_length_c                   12.4154(8)
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.44
_cell_volume                     1209.47(13)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC I\mS micro-focus source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33225
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.760
_diffrn_reflns_theta_min         2.134
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6228
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0446P)^2^+0.6272P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                5241
_reflns_number_total             6228
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5467sup1.cif
_cod_data_source_block           I
_cod_database_code               2241449
_cod_database_fobs_code          2241449
_shelx_estimated_absorpt_t_min   0.946
_shelx_estimated_absorpt_t_max   0.965
_shelx_hkl_checksum              48877
_shelx_res_checksum              38090