Sodium 2,4-dinitrophenolate monohydrate
von Prondzinski, Nina; Winter, Manuela; Merz, Klaus; Acta Crystallographica Section E 63 (2007) m1687–m1687; doi:10.1107/S1600536807023409

data_2213846
_publ_section_title
;
 Sodium 2,4-dinitrophenolate monohydrate
;
_journal_coeditor_code           HY2061
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1687
_journal_page_last               m1687
_journal_paper_doi               10.1107/S1600536807023409
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na +. C6 H3 N O5 -. H2 O'
_chemical_formula_moiety         'C6 H5 N2 Na O6'
_chemical_formula_sum            'C6 H5 N2 Na O6'
_chemical_formula_weight         224.11
_chemical_name_systematic
;
Sodium 2,4-dinitrophenolate Monohydrate
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 95.136(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.962(3)
_cell_length_b                   11.4615(17)
_cell_length_c                   3.5291(5)
_cell_measurement_reflns_used    3132
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      3.21
_cell_volume                     804.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            5696
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_correction_T_min  0.9592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.193
_refine_diff_density_min         -0.224
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         971
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.900
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0097P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0361
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                716
_reflns_number_total             971
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            hy2061.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2213846
_cod_database_fobs_code          2213846