Bis(triphenylphosphine)iminium tetrafluoroborate chloroform monosolvate
Manandhar, Rachana; Rath, Nigam P.; Jones, Myron W.; IUCrData 3 (2018) x181108–; doi:10.1107/S2414314618011082

data_1549794
_publ_section_title
;
 Bis(triphenylphosphine)iminium tetrafluoroborate chloroform monosolvate
;
_journal_coeditor_code           SJ4188
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x181108
_journal_paper_doi               10.1107/S2414314618011082
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C36 H30 N P2 +, B F4 -, C H Cl3'
_chemical_formula_moiety         'C36 H30 N P2 +, B F4 -, C H Cl3'
_chemical_formula_sum            'C37 H31 B Cl3 F4 N P2'
_chemical_formula_weight         744.73
_chemical_name_common
;
Bis(triphenylphosphine)iminium tetrafluoridoborate chloroform monosolvate
;
_chemical_name_systematic
;
Bis(triphenyl-\l^5^-phosphanylidene)azanium
tetrafluoridoborate chloroform monosolvate
;
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                91.826(5)
_cell_angle_beta                 95.619(4)
_cell_angle_gamma                90.734(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6306(7)
_cell_length_b                   10.8130(8)
_cell_length_c                   17.0381(14)
_cell_measurement_reflns_used    6075
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.44
_cell_measurement_theta_min      2.27
_cell_volume                     1764.6(2)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2013)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2013)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2013)
;
_computing_molecular_graphics
;
<i>Mercury</i> (Macrae <i>et al</i>, 2006)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2016</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2013</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            32342
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.557
_diffrn_reflns_theta_min         1.885
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.7692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.569
_exptl_crystal_size_mid          0.138
_exptl_crystal_size_min          0.109
_refine_diff_density_max         0.465
_refine_diff_density_min         -0.895
_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     474
_refine_ls_number_reflns         11718
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1034
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.7191P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                7247
_reflns_number_total             11718
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sj4188sup1.cif
_cod_data_source_block           I
_cod_database_code               1549794
_cod_database_fobs_code          1549794
_shelx_estimated_absorpt_t_min   0.804
_shelx_estimated_absorpt_t_max   0.958
_shelx_hkl_checksum              44119
_shelx_res_checksum              68167