2,2'-(4,6-Dinitro-1,3-phenylenedioxy)diacetic acid dihydrate
Ma, Dong-Sheng; Zhang, Xiu-Mei; Mu, Dan; Hou, Guang-Feng; Acta Crystallographica Section E 65 (2009) o2756–; doi:10.1107/S1600536809041397

data_2223938
_publ_section_title
;
 2,2'-(4,6-Dinitro-1,3-phenylenedioxy)diacetic acid dihydrate
;
_journal_coeditor_code           NG2661
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2756
_journal_paper_doi               10.1107/S1600536809041397
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C10 H8 N2 O10, 2H2 O'
_chemical_formula_moiety         'C10 H8 N2 O10, 2H2 O'
_chemical_formula_sum            'C10 H12 N2 O12'
_chemical_formula_weight         352.22
_chemical_name_systematic
;
2,2'-(4,6-Dinitro-1,3-phenylenedioxy)diacetic acid dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 93.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4438(17)
_cell_length_b                   16.049(3)
_cell_length_c                   10.539(2)
_cell_measurement_reflns_used    10730
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      3.01
_cell_volume                     1426.1(5)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10898
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.9740
_exptl_absorpt_correction_T_min  0.9719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
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_refine_ls_number_reflns         2461
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0452
_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^)+(0.0711P)^2^+0.5856P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                2059
_reflns_number_total             2461
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2661.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1426.0(5)
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2223938
_cod_database_fobs_code          2223938