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_1514884
_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            'C23 H26 N4 O2'
_chemical_formula_weight         390.48
_chemical_name_systematic
;
?
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 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                 110.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.848(4)
_cell_length_b                   16.102(3)
_cell_length_c                   22.302(5)
_cell_measurement_temperature    150(2)
_cell_volume                     6005(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'four circles'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  'osmic mirros'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            81357
_diffrn_reflns_theta_full        65.08
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         6.57
_exptl_absorpt_coefficient_mu    0.676
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.2(2)
_refine_ls_extinction_coef       0.00000
_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   0.793
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1568
_refine_ls_number_reflns         18413
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.793
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0601
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                5302
_reflns_number_total             18413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2py21006a.txt
_cod_data_source_block           dbn
_cod_original_cell_volume        6005(2)
_cod_original_sg_symbol_H-M      Pc
_cod_database_code               1514884