Raphide Crystal Structure in Agave Tequilana Determined by X-ray Originating from Synchrotron Radiation
Makoto Tadokoro; Yoshiki Ozawa; Minoru Mitsumi; Kohshiro Toriumi; Tetsuya Ogura; Chemistry Letters 34 (2005) 236–; doi:10.1246/cl.2005.236

data_8000051
_publ_section_title
;
 Raphide Crystal Structure in Agave Tequilana Determined by X-ray
 Originating from Synchrotron Radiation
;
_journal_issue                   2
_journal_name_full               'Chemistry Letters'
_journal_page_first              236
_journal_paper_doi               10.1246/cl.2005.236
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'Ca 2+, C2 O4 2-, H2 O'
_chemical_formula_sum            'C2 H2 Ca O4'
_chemical_formula_weight         146.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 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                 109.53(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.090(2)
_cell_length_b                   14.549(4)
_cell_length_c                   6.270(3)
_cell_measurement_temperature    200(2)
_cell_volume                     867.5(6)
_computing_cell_refinement       Scalepack
_computing_data_collection       Denzo
_computing_data_reduction        Scalepack
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.879
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device_type  'Mac Science IP detector'
_diffrn_measurement_method       'phi axis oscillation'
_diffrn_radiation_monochromator  'Si 311'
_diffrn_radiation_source         'SPring-8 8GeV synchrotron'
_diffrn_radiation_wavelength     0.61650
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1335
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            2347
_diffrn_reflns_theta_full        26.21
_diffrn_reflns_theta_max         26.21
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    1.332
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_refine_diff_density_max         1.244
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.871
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     135
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.871
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1175P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2379
_reflns_number_gt                938
_reflns_number_total             2347
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               8000051
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;