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_7151302
_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            'C61.5 H76.5 Cl1.5 N6 O6'
_chemical_formula_weight         1048.96
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.233(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.004(4)
_cell_length_b                   15.738(3)
_cell_length_c                   26.894(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      25
_cell_volume                     12174(3)
_computing_cell_refinement       'Enraf Nonius Software V5'
_computing_data_collection       'Enraf Nonius Software V5'
_computing_data_reduction        'Corinc (Drager, 1971)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1994)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'CAD4 Enraf Nonius'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0625
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            11539
_diffrn_reflns_theta_full        70.09
_diffrn_reflns_theta_max         70.09
_diffrn_reflns_theta_min         3.07
_diffrn_source                   'rotating anode'
_diffrn_standards_decay_%        20
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  0.8647
_exptl_absorpt_correction_T_min  0.5215
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'Corinc (Drager, 1971)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4488
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.942
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     692
_refine_ls_number_reflns         11539
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.1004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1934P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.2920
_refine_ls_wR_factor_ref         0.3260
_reflns_number_gt                6622
_reflns_number_total             11539
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609707c.txt
_cod_data_source_block           3a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C61.50 H76.50 Cl1.50 N6 O6'
_cod_database_code               7151302