Triarylcarbinol derivatives barter intermolecular interactions to accommodate substituents and create polymorphs
Bacchi, Alessia; Bosetti, Elsa; Carcelli, Mauro; Pelagatti, Paolo; Pelizzi, Giancarlo; Rogolino, Dominga; CrystEngComm 8 (2006) 233–; doi:10.1039/b513876k

data_7203154
_publ_section_title
;
 Triarylcarbinol derivatives barter intermolecular interactions to
 accommodate substituents and create polymorphs
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              233
_journal_paper_doi               10.1039/b513876k
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C25 H31 N3 O'
_chemical_formula_weight         389.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.24(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.860(10)
_cell_length_b                   10.470(10)
_cell_length_c                   19.95(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2239(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Enraf Nonius CAD4 diffractometer'
_diffrn_measurement_method       '\w/2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7632
_diffrn_reflns_theta_full        70.10
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         4.37
_diffrn_standards_interval_count 100
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.552
_exptl_crystal_colour            'pale violet'
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             840
_exptl_crystal_size_max          .16
_exptl_crystal_size_mid          .08
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.0105(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         3963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.965
_refine_ls_R_factor_all          0.1326
_refine_ls_R_factor_gt           0.0964
_refine_ls_shift/su_max          0.051
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1625P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2197
_refine_ls_wR_factor_ref         0.2601
_reflns_number_gt                2171
_reflns_number_total             3963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513876k.txt
_cod_data_source_block           beta-CV
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7203154