Understanding Pathway Complexity of Organic Micro/Nanofiber Growth in Hydrogen-Bonded Coassembly of Aromatic Amino Acids.
Xing, Pengyao; Li, Peizhou; Chen, Hongzhong; Hao, Aiyou; Zhao, Yanli; ACS nano 11 (2017) 4206–4216; doi:10.1021/acsnano.7b01161

data_4514079
_publ_section_title
;
 Understanding Pathway Complexity of Organic Micro/Nanofiber Growth in
 Hydrogen-Bonded Coassembly of Aromatic Amino Acids.
;
_journal_issue                   4
_journal_name_full               'ACS nano'
_journal_page_first              4206
_journal_page_last               4216
_journal_paper_doi               10.1021/acsnano.7b01161
_journal_volume                  11
_journal_year                    2017
_chemical_formula_sum            'C20 H25 N7 O6'
_chemical_formula_weight         459.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           7
_symmetry_space_group_name_Hall  'P -2a'
_symmetry_space_group_name_H-M   'P 1 1 a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3481(11)
_cell_length_b                   27.8153(19)
_cell_length_c                   4.8516(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2206.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.740
_diffrn_measured_fraction_theta_max 0.740
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1014
_diffrn_reflns_av_sigmaI/netI    0.1760
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            4944
_diffrn_reflns_theta_full        73.42
_diffrn_reflns_theta_max         73.42
_diffrn_reflns_theta_min         4.77
_exptl_absorpt_coefficient_mu    0.879
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.138
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -2.6(18)
_refine_ls_extinction_coef       0.0080(19)
_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   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         3527
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.1658
_refine_ls_shift/su_max          0.109
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+10.3200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4319
_refine_ls_wR_factor_ref         0.4784
_reflns_number_gt                1626
_reflns_number_total             3527
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nn7b01161_si_004.cif
_cod_data_source_block           161028a-x1
_cod_depositor_comments
;
Adding full bibliography for 4514078--4514079.cif.

2020-04-07
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40 H50 N14 O12'
_cod_original_formula_weight         918.94
_cod_original_formula_units_Z            2
_cod_database_code               4514079