Methyltriphenylphosphonium bromide chloroform hemisolvate
Curnow, Owen J.; Robinson, Ward T.; Shang, Rong; Acta Crystallographica Section E 63 (2007) o3951–o3951; doi:10.1107/S160053680704192X

data_2215659
_publ_section_title
;
 Methyltriphenylphosphonium bromide chloroform hemisolvate
;
_journal_coeditor_code           SJ2343
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3951
_journal_page_last               o3951
_journal_paper_doi               10.1107/S160053680704192X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H18 P +, Br -, 0.5C H Cl3'
_chemical_formula_moiety         'C19 H18 P1 +, Br1 -, 0.5C1 H1 Cl3'
_chemical_formula_sum            'C19.5 H18.5 Br Cl1.5 P'
_chemical_formula_weight         416.90
_chemical_name_systematic
;
Methyltriphenylphosphonium bromide chloroform hemisolvate
;
_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                66.7690(10)
_cell_angle_beta                 73.304(2)
_cell_angle_gamma                82.3800(10)
_cell_formula_units_Z            4
_cell_length_a                   11.7690(4)
_cell_length_b                   11.9057(4)
_cell_length_c                   15.0898(7)
_cell_measurement_reflns_used    8506
_cell_measurement_temperature    96
_cell_measurement_theta_max      31.63
_cell_measurement_theta_min      2.57
_cell_volume                     1860.57(13)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      96
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16377
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.75
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.507
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             844
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.497
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.796
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         10610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.796
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0275
_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^)+(0.1P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                8893
_reflns_number_total             10610
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2343.cif
_cod_data_source_block           I
_cod_original_cell_volume        1860.57(12)
_cod_original_formula_sum        'C19.5 H18.5 Br1 Cl1.5 P1'
_cod_database_code               2215659
_cod_database_fobs_code          2215659