Molecular Structures and Intermolecular Hydrogen Bonding of Silylated 2-Aminopyrimidines
Herbig, Marcus; Kroke, Edwin; Wagler, Jörg; Crystals 13 (2023) 990–; doi:10.3390/cryst13070990

data_1569443
_publ_section_title
;
 Molecular Structures and Intermolecular Hydrogen Bonding of Silylated
 2-Aminopyrimidines
;
_journal_issue                   7
_journal_name_full               Crystals
_journal_page_first              990
_journal_paper_doi               10.3390/cryst13070990
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'C16 H16 N12 Si, C7 H8 O'
_chemical_formula_sum            'C23 H24 N12 O Si'
_chemical_formula_weight         512.63
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_cell_angle_alpha                90
_cell_angle_beta                 97.7400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   15.9611(2)
_cell_length_b                   21.1674(3)
_cell_length_c                   22.6832(3)
_cell_measurement_reflns_used    127772
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      1.29
_cell_volume                     7593.81(18)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            130089
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         1.287
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   XShape
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       block
_exptl_crystal_F_000             3216
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.00237(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1150
_refine_ls_number_reflns         16561
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+3.7855P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14195
_reflns_number_total             16561
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            all-in-one.cif
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1569443
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              19404
_shelx_hkl_checksum              80581