Tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine methanol trisolvate
Anzaldo-Olivares, Bertin; Arroyo, Maribel; Ramírez-Monroy, Armando; Bernès, Sylvain; IUCrData 5 (2020) x200281–; doi:10.1107/S2414314620002813

data_1557519
_publ_section_title
;
 Tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine methanol trisolvate
;
_journal_coeditor_code           GG4004
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x200281
_journal_paper_doi               10.1107/S2414314620002813
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_iupac          'C24 H21 N7, 3C H4 O'
_chemical_formula_moiety         'C24 H21 N7, 3(C H4 O)'
_chemical_formula_sum            'C27 H33 N7 O3'
_chemical_formula_weight         503.60
_chemical_melting_point          543
_chemical_name_systematic
;
Tris(1<i>H</i>-benzimidazol-2-ylmethyl)amine methanol trisolvate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           31
_space_group_name_Hall           'P 2ac -2'
_space_group_name_H-M_alt        'P m n 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.7781(17)
_cell_length_b                   16.3902(18)
_cell_length_c                   4.7894(5)
_cell_measurement_reflns_used    1461
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      23.1000
_cell_measurement_theta_min      3.8320
_cell_volume                     1317.1(2)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2012)
;
_computing_data_reduction
;
CrysAlis RED (Agilent, 2012)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i>  (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i>  (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293.0(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5564
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Mitegen
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            8328
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.099
_diffrn_reflns_theta_min         3.475
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_current           30
_diffrn_source_power             0.15
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.975
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2012)
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_description       Needle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.772
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.095
_refine_diff_density_max         0.135
_refine_diff_density_min         -0.142
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick 2015b)
;
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     196
_refine_ls_number_reflns         2938
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0376P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                1903
_reflns_number_total             2938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            gg4004sup1.cif
_cod_data_source_block           I
_cod_database_code               1557519
_shelx_estimated_absorpt_t_min   0.937
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              3346
_shelx_res_checksum              98020
_cod_database_fobs_code 1557519