Dicyclohexylbis(naphthalen-1-ylmethyl)phosphonium chloride chloroform disolvate
Gowrisankar, Saravanan; Neumann, Helfried; Spannenberg, Anke; Beller, Matthias; Acta Crystallographica Section E 68 (2012) o3373–; doi:10.1107/S1600536812046661

data_2236986
_publ_section_title
;
 Dicyclohexylbis(naphthalen-1-ylmethyl)phosphonium chloride chloroform
 disolvate
;
_journal_coeditor_code           PK2454
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3373
_journal_paper_doi               10.1107/S1600536812046661
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C34 H40 P +, Cl -, 2C H Cl3'
_chemical_formula_moiety         'C34 H40 P +, Cl -, 2(C H Cl3)'
_chemical_formula_sum            'C36 H42 Cl7 P'
_chemical_formula_weight         753.82
_chemical_name_systematic
;
Dicyclohexylbis(naphthalen-1-ylmethyl)phosphonium chloride chloroform
disolvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                77.7850(10)
_cell_angle_beta                 64.2420(10)
_cell_angle_gamma                64.7380(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3079(2)
_cell_length_b                   12.7150(2)
_cell_length_c                   14.0310(3)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      2.43
_cell_volume                     1787.56(6)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII DUO'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            40097
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.439
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         8871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+0.7399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                7562
_reflns_number_total             8871
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2454.cif
_cod_data_source_block           I
_cod_database_code               2236986
_cod_database_fobs_code          2236986