A second polymorph of bis(triphenyl-λ^5^-phosphanylidene)ammonium chloride–boric acid adduct
Correia Bicho, Bruno A.; Bolli, Christoph; Jenne, Carsten; Seeger, Helene; Acta Crystallographica Section E 69 (2013) o1435–o1436; doi:10.1107/S1600536813020886

data_2238559
_publ_section_title
;
 A second polymorph of bis(triphenyl-\l^5^-phosphanylidene)ammonium
 chloride--boric acid adduct
;
_journal_coeditor_code           SU2629
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1435
_journal_page_last               o1436
_journal_paper_doi               10.1107/S1600536813020886
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C36 H30 N P2 +, Cl -, B H3 O3'
_chemical_formula_moiety         'C36 H30 N P2 +, Cl -, B H3 O3'
_chemical_formula_sum            'C36 H33 B Cl N O3 P2'
_chemical_formula_weight         635.83
_chemical_name_systematic
;
Bis(triphenyl-\l^5^-phosphanylidene)ammonium chloride--boric acid (1/1)
;
_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
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                107.244(2)
_cell_angle_beta                 105.648(2)
_cell_angle_gamma                93.2742(19)
_cell_formula_units_Z            2
_cell_length_a                   10.7720(2)
_cell_length_b                   11.4243(3)
_cell_length_c                   14.3507(4)
_cell_measurement_reflns_used    6049
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      1.8820
_cell_measurement_theta_min      29.9660
_cell_volume                     1606.00(7)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg <i>et al.</i>, 2012)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL2013 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.2705
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'Agilent Xcalibur (Eos, Gemini ultra)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14941
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         30.91
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.347
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0405
_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^)+(0.0401P)^2^+0.4455P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                6913
_reflns_number_total             8731
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2629.cif
_cod_data_source_block           I
_cod_original_cell_volume        1605.99(7)
_cod_database_code               2238559
_cod_database_fobs_code          2238559