Crystal structures of <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yloxy)acet-oxy)ethyl-amine and <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yl–oxy)acet-oxy)ethyl-ammonium 2,4,6-tri-nitro-phenolate.
Shaibah, Mohammed A. E.; Yathirajan, Hemmige S.; Kumar, S. Madan; Byrappa, Kullaiah; Glidewell, Christopher; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1488–1492; doi:10.1107/S2056989017012968

data_2311425
_publ_section_title
;
 Crystal structures of
 <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yloxy)acet-oxy)ethyl-amine
 and
 <i>N</i>,<i>N</i>-dimethyl-(2-(2,2-diphen-yl)-2-prop-2-yn-yl--oxy)acet-oxy)ethyl-ammonium
 2,4,6-tri-nitro-phenolate.
;
_journal_coeditor_code           BQ2403
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1488
_journal_page_last               1492
_journal_paper_doi               10.1107/S2056989017012968
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C21 H24 N O3, C6 H2 N3 O7'
_chemical_formula_moiety         'C21 H24 N O3 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C27 H26 N4 O10'
_chemical_formula_weight         566.52
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Dimethyl-[2-(2,2-diphenyl)-2-prop-2-ynyloxy\
acetoxy]ethylammonium 2,4,6-trinitrophenolate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                85.099(3)
_cell_angle_beta                 84.294(3)
_cell_angle_gamma                75.117(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5208(3)
_cell_length_b                   8.3919(3)
_cell_length_c                   22.2282(7)
_cell_measurement_reflns_used    4348
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.546
_cell_measurement_theta_min      2.356
_cell_volume                     1346.50(9)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2011)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2011)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014  (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS86 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18671
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.142
_diffrn_reflns_theta_min         2.516
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick,2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         7547
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0529
_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^)+(0.0499P)^2^+0.2103P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                4973
_reflns_number_total             7547
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bq2403sup1.cif
_cod_data_source_block           II
_cod_original_cell_volume        1346.51(9)
_cod_database_code               2311425
_shelx_estimated_absorpt_t_min   0.975
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              99454
_shelx_res_checksum              30296
_shelxl_version_number           2.014