Crystal structure of <i>N</i>-butyl-2,3-bis(dicyclohexylamino)cyclopropeniminium chloride benzene monosolvate
Muñoz Sánchez, Gaby M.; Zdilla, Michael J.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022008076

data_2244150
_publ_section_title
;
 Crystal structure of
 <i>N</i>-butyl-2,3-bis(dicyclohexylamino)cyclopropeniminium chloride
 benzene monosolvate
;
_journal_coeditor_code           JQ2013
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022008076
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C31 H54 N3 +, Cl -, C6 H6'
_chemical_formula_moiety         'C31 H54 N3 +, Cl -, C6 H6'
_chemical_formula_sum            'C37 H60 Cl N3'
_chemical_formula_weight         582.33
_chemical_melting_point          356
_chemical_name_systematic
;
<i>N</i>-Butyl-2,3-bis(dicyclohexylamino)cyclopropeniminium
chloride benzene monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.164(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.253(3)
_cell_length_b                   22.699(7)
_cell_length_c                   12.884(3)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.60
_cell_measurement_theta_min      2.64
_cell_volume                     3474.5(16)
_computing_cell_refinement
;
SAINT (Bruker, 2008)
;
_computing_data_collection
;
<i>COSMO</i> and XPREP (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (Bruker, 2008)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL  (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.417
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker D8 Quest Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71076
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            48756
_diffrn_reflns_theta_full        25.243
_diffrn_reflns_theta_max         27.878
_diffrn_reflns_theta_min         2.639
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.6619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.547
_exptl_crystal_size_mid          0.529
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.403
_refine_ls_extinction_coef       0.0081(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8072
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0605P)^2^+2.3777P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1362
_reflns_number_gt                6516
_reflns_number_total             8072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jq2013sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3474.6(16)
_cod_database_code               2244150
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.978
_shelx_hkl_checksum              70152
_shelx_res_checksum              66262
_cod_database_fobs_code 2244150