Sodium <i>p</i>-nitrophenolate tetrahydrate
S. Brahadeeswaran; H. L. Bhat; J. N. Sherwood; R. M. Vrcelj; Acta Crystallographica Section E 58 (2002) m290–m292; doi:10.1107/S1600536802008553

data_2201200
_publ_section_title
;
 Sodium <i>p</i>-nitrophenolate tetrahydrate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m290
_journal_page_last               m292
_journal_paper_doi               10.1107/S1600536802008553
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'Na 1+, C6 H4 N O3 1-, 4H2 O'
_chemical_formula_moiety         'Na 1+, C6 H4 N O3 1-, 4H2 O'
_chemical_formula_sum            'C6 H12 N Na O7'
_chemical_formula_weight         233.15
_chemical_name_systematic
;
  Sodium  p-Nitrophenolate  Tetrahydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.000(16)
_cell_angle_beta                 101.038(17)
_cell_angle_gamma                90.000(16)
_cell_formula_units_Z            8
_cell_length_a                   11.844(2)
_cell_length_b                   6.8736(12)
_cell_length_c                   25.939(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      12.0
_cell_volume                     2072.7(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1985)
;
_computing_data_reduction
;
TEXSAN (Molecular Structure Corporation, 1993)
;
_computing_molecular_graphics
;
INSIGHTII (Biosym Technologies, 1995) and Xtal_GX (Hall & du Boulay, 1995)
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device       ' Rigaku AFC7S four-circle'
_diffrn_measurement_method       \w
_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  0.016
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            5184
_diffrn_reflns_theta_full        40.51
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_meas      1.44
_exptl_crystal_density_method    'flotation in CHBr~3~/C~6~H~5~CH~3~'
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         .27
_refine_diff_density_min         -.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.12
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.041
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+( 0.0304P)^2^+2.0621P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1024
_refine_ls_wR_factor_ref         0.101
_reflns_number_gt                4267
_reflns_number_total             4641
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6095.cif
_cod_data_source_block           I
_cod_original_cell_volume        2072.6(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2201200
_cod_database_fobs_code          2201200