(1<i>R</i>,2<i>R</i>,3<i>S</i>,6a<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,12a<i>S</i>)-1,2,3,7,8,9-Hexahydroxyperhydrodipyrido[1,2-<i>a</i>:1',2'-<i>d</i>]pyrazine-6,12-dione
Jenkinson, S. F.; Best, D.; Wilson, F. X.; Fleet, G. W. J.; Watkin, D. J.; Acta Crystallographica Section E 66 (2010) o853–; doi:10.1107/S1600536810009165

data_2225639
_publ_section_title
;
 (1<i>R</i>,2<i>R</i>,3<i>S</i>,6a<i>S</i>,7<i>R</i>,8<i>R</i>,9<i>S</i>,12a<i>S</i>)-1,2,3,7,8,9-Hexahydroxyperhydrodipyrido[1,2-<i>a</i>:1',2'-<i>d</i>]pyrazine-6,12-dione
;
_journal_coeditor_code           LH5005
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o853
_journal_paper_doi               10.1107/S1600536810009165
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C12 H18 N2 O8'
_chemical_formula_moiety         'C12 H18 N2 O8'
_chemical_formula_sum            'C12 H18 N2 O8'
_chemical_formula_weight         318.28
_chemical_name_systematic
;
(1<i>R</i>,2<i>R</i>,3<i>S</i>,6a<i>S</i>,7<i>R</i>,8<i>R</i>,
9<i>S</i>,12a<i>S</i>)-1,2,3,7,8,9-Hexahydroxyperhydrodipyrido[1,2-
<i>a</i>:1',2'-<i>d</i>]pyrazine-6,12-dione
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.8711(2)
_cell_length_b                   8.1526(2)
_cell_length_c                   19.5783(5)
_cell_measurement_reflns_used    1646
_cell_measurement_temperature    150
_cell_measurement_theta_max      27
_cell_measurement_theta_min      5
_cell_volume                     1256.34(5)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12748
_diffrn_reflns_theta_full        26.924
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         5.109
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9255
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.000342
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + (0.06P)^2^ + 0.76P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1012
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1012
_reflns_number_gt                1348
_reflns_number_total             1663
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               2225639
_cod_database_fobs_code          2225639