Hydrogen-bonded organo-amino phosphonium halides: dielectric, piezoelectric and possible ferroelectric properties.
Vijayakanth, Thangavel; Pandey, Richa; Kulkarni, Priyangi; Praveenkumar, Balu; Kabra, Dinesh; Boomishankar, Ramamoorthy; Dalton transactions (Cambridge, England : 2003) 48 (2019) 7331–7336; doi:10.1039/c8dt04498h

data_7049125
_publ_section_title
;
 Hydrogen-bonded organo-amino phosphonium halides: dielectric,
 piezoelectric and possible ferroelectric properties.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7331
_journal_page_last               7336
_journal_paper_doi               10.1039/c8dt04498h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C18 H26 I N2 P'
_chemical_formula_weight         428.28
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-11-09 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.343(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2497(15)
_cell_length_b                   9.0129(9)
_cell_length_c                   14.6473(15)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.64
_cell_volume                     1966.6(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'Omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17885
_diffrn_reflns_point_group_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.285
_diffrn_reflns_theta_min         2.641
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.709
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details
;
 Flack x determined using 1873 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4451
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0179P)^2^+0.0850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0424
_refine_ls_wR_factor_ref         0.0426
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.853
_reflns_Friedel_fraction_max     0.829
_reflns_number_gt                4337
_reflns_number_total             4451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04498h2.cif
_cod_data_source_block           TRI_b_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7049122--7049129.cif.'
_cod_database_code               7049125
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              6482