Hydrogen bonding in dimers of tritolyl and tritosylurea derivatives of triphenylmethanes.
Rudzevich, Yuliya; Rudzevich, Valentyn; Schollmeyer, Dieter; Thondorf, Iris; Böhmer, Volker; Organic & biomolecular chemistry 4 (2006) 3938–3944; doi:10.1039/b609707c

data_7151303
_publ_section_title
;
 Hydrogen bonding in dimers of tritolyl and tritosylurea derivatives of
 triphenylmethanes.
;
_journal_issue                   21
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              3938
_journal_page_last               3944
_journal_paper_doi               10.1039/b609707c
_journal_volume                  4
_journal_year                    2006
_chemical_formula_sum            'C63 H78 Cl6 N6 O12 S3'
_chemical_formula_weight         1420.19
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.8510(10)
_cell_angle_beta                 70.2640(10)
_cell_angle_gamma                80.3860(10)
_cell_formula_units_Z            2
_cell_length_a                   14.3620(6)
_cell_length_b                   14.7300(6)
_cell_length_c                   18.9930(6)
_cell_measurement_temperature    120(2)
_cell_volume                     3499.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Kappa CCD'
_diffrn_measurement_method       'CCD Scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62249
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.04
_diffrn_source                   'sealed Tube'
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_T_max  0.9429
_exptl_absorpt_correction_T_min  0.8769
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Corinc (Drager, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.434
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         15692
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+5.0895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2362
_refine_ls_wR_factor_ref         0.2816
_reflns_number_gt                8539
_reflns_number_total             15692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609707c.txt
_cod_data_source_block           3b
_cod_database_code               7151303