Latent catalysts based on guanidine templates for polyurethane synthesis
Alsarraf, Jérome; Robert, Frédéric; Cramail, Henri; Landais, Yannick; Polymer Chemistry 4 (2013) 904–; doi:10.1039/c2py21006a

data_1514885
_publ_section_title
;
 Latent catalysts based on guanidine templates for polyurethane synthesis
;
_journal_issue                   4
_journal_name_full               'Polymer Chemistry'
_journal_page_first              904
_journal_paper_doi               10.1039/c2py21006a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_sum            'C25 H30 N4 O2'
_chemical_formula_weight         418.53
_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                69.90(3)
_cell_angle_beta                 85.34(3)
_cell_angle_gamma                70.13(3)
_cell_formula_units_Z            2
_cell_length_a                   10.154(2)
_cell_length_b                   10.801(2)
_cell_length_c                   11.233(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1087.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXD (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.844
_diffrn_measured_fraction_theta_max 0.844
_diffrn_measurement_device_type  'four circles'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'osmic mirrors'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0332
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5116
_diffrn_reflns_theta_full        52.63
_diffrn_reflns_theta_max         52.63
_diffrn_reflns_theta_min         7.23
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.0000
_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   1.231
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         2106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.231
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.025
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+0.2936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1288
_refine_ls_wR_factor_ref         0.1572
_reflns_number_gt                1800
_reflns_number_total             2106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2py21006a.txt
_cod_data_source_block           dbu_end
_cod_original_cell_volume        1087.2(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1514885