Extensive analysis of N—H···O hydrogen bonding in four classes of phosphorus compounds: a combined experimental and database study
Hamzehee, Farahnaz; Pourayoubi, Mehrdad; Nečas, Marek; Choquesillo-Lazarte, Duane; Acta Crystallographica Section C 73 (2017) –; doi:10.1107/S2053229617001516

data_2020718
_publ_section_title
;
 Extensive analysis of N---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonding in
 four classes of phosphorus compounds: a combined experimental and
 database study
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229617001516
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C8 H12 N +, C12 H10 O2 P -'
_chemical_formula_moiety         'C8 H12 N +, C12 H10 O2 P -'
_chemical_formula_sum            'C20 H22 N O2 P'
_chemical_formula_weight         339.35
_chemical_name_common
;
4-methylbenzyl ammonium diphenylphosphinate
;
_chemical_name_systematic
;
(4-Methylbenzyl)ammonium diphenylphosphinate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.2310(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.04830(10)
_cell_length_b                   18.8540(5)
_cell_length_c                   15.4364(5)
_cell_measurement_reflns_used    8313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.453
_cell_measurement_theta_min      2.537
_cell_volume                     1746.28(8)
_computing_cell_refinement
;
APEX3 (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Macrae <i>et al</i>., 2008)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al</i>., 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  multilayer
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11792
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.365
_diffrn_reflns_theta_min         2.160
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3565
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0413
_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^)+(0.0362P)^2^+0.9756P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2819
_reflns_number_total             3565
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ky3108sup1.cif
_cod_data_source_block           fh24
_cod_database_code               2020718
_cod_database_fobs_code          2020718
_shelx_estimated_absorpt_t_min   0.980
_shelx_estimated_absorpt_t_max   0.983