Crystal Structure and Hydrogen-Bonding System in Cellulose Iβ from Synchrotron X-ray and Neutron Fiber Diffraction
Yoshiharu Nishiyama; Paul Langan; Henri Chanzy; Journal of the American Chemical Society 124 (2002) 9074–9082; doi:10.1021/ja0257319

data_4114995
_publ_section_title
;
 Crystal Structure and Hydrogen-Bonding System in Cellulose I\b from
 Synchrotron X-ray and Neutron Fiber Diffraction
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9074
_journal_page_last               9082
_journal_paper_doi               10.1021/ja0257319
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C12 H14 D10 O6'
_chemical_formula_weight         274.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2c'
_symmetry_space_group_name_H-M   'P 1 1 21'
_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                96.55(5)
_cell_formula_units_Z            2
_cell_length_a                   7.784(8)
_cell_length_b                   8.201(8)
_cell_length_c                   10.380(10)
_cell_measurement_temperature    293(2)
_cell_volume                     658.3(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.220
_diffrn_measured_fraction_theta_max 0.220
_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    2.3071
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            216
_diffrn_reflns_theta_full        45.83
_diffrn_reflns_theta_max         45.83
_diffrn_reflns_theta_min         4.60
_exptl_absorpt_coefficient_mu    0.348
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             258
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.084
_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   1.332
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     102
_refine_ls_number_reflns         216
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.2664
_refine_ls_R_factor_gt           0.2095
_refine_ls_shift/su_max          0.340
_refine_ls_shift/su_mean         0.218
_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          0.4170
_refine_ls_wR_factor_ref         0.4272
_reflns_number_gt                64
_reflns_number_total             216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0257319_s1_2.cif
_cod_data_source_block           hald
_cod_database_code               4114995