Crystal Structure and Hydrogen Bonding System in Cellulose Iαfrom Synchrotron X-ray and Neutron Fiber Diffraction
Yoshiharu Nishiyama; Junji Sugiyama; Henri Chanzy; Paul Langan; Journal of the American Chemical Society 125 (2003) 14300–14306; doi:10.1021/ja037055w

data_4114383
_publ_section_title
;
 Crystal Structure and Hydrogen Bonding System in Cellulose I\afrom
 Synchrotron X-ray and Neutron Fiber Diffraction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14300
_journal_page_last               14306
_journal_paper_doi               10.1021/ja037055w
_journal_volume                  125
_journal_year                    2003
_chemical_formula_sum            'C12 H14 D10 O6'
_chemical_formula_weight         274.38
_chemical_name_common            cellulose
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_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                80.37(5)
_cell_angle_beta                 118.08(5)
_cell_angle_gamma                114.80(5)
_cell_formula_units_Z            1
_cell_length_a                   10.4000(5)
_cell_length_b                   6.717(6)
_cell_length_c                   5.962(7)
_cell_measurement_temperature    293(2)
_cell_volume                     333.3(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.403
_diffrn_measured_fraction_theta_max 0.403
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     1.30580
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            159
_diffrn_reflns_theta_full        32.90
_diffrn_reflns_theta_max         32.90
_diffrn_reflns_theta_min         4.44
_exptl_absorpt_coefficient_mu    0.348
_exptl_crystal_density_diffrn    1.36
_exptl_crystal_F_000             258
_refine_diff_density_max         1.552
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.414
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.688
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     39
_refine_ls_number_reflns         159
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      2.472
_refine_ls_R_factor_all          0.2050
_refine_ls_R_factor_gt           0.2049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4566
_refine_ls_wR_factor_ref         0.4566
_reflns_number_gt                158
_reflns_number_total             159
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja037055wsi20030711_112804_2.cif
_cod_data_source_block           neutron
_cod_database_code               4114383