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_7049126
_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 Br N2 P'
_chemical_formula_weight         381.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-01-21 deposited with the CCDC.    2019-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   9.583(4)
_cell_measurement_reflns_used    6147
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      21.31
_cell_measurement_theta_min      2.58
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_computing_cell_refinement       'Bruker SAINT'
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_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  0.0767
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
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_diffrn_reflns_limit_h_min       -17
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_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_point_group_measured_fraction_full 0.906
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_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.581
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  0.7375
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_exptl_absorpt_correction_type   multi-scan
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_refine_diff_density_min         -0.479
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_refine_ls_abs_structure_details
;
 Flack x determined using 844 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         4102
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0512P)^2^+0.8065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.799
_reflns_Friedel_fraction_max     0.780
_reflns_number_gt                2920
_reflns_number_total             4102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt04498h2.cif
_cod_data_source_block           TRI_a_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7049122--7049129.cif.'
_cod_original_cell_volume        1994.4(15)
_cod_database_code               7049126
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93719