Disodium 4-nitrophenyl phosphate trihydrate
Marian Kuczek; Bryndal, Iwona; Joannna Malinowska; Lis, Tadeusz; Acta Crystallographica Section E 63 (2007) m889–m891; doi:10.1107/S160053680700801X

data_2212662
_publ_section_title
;
 Disodium 4-nitrophenyl phosphate trihydrate
;
_journal_coeditor_code           OM2104
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m889
_journal_page_last               m891
_journal_paper_doi               10.1107/S160053680700801X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '2Na+ , C6 H4 N O6 P 2- , 3H2 O'
_chemical_formula_moiety         '2Na+ , C6 H4 N O6 P 2- , 3H2 O'
_chemical_formula_sum            'C6 H10 N Na2 O9 P'
_chemical_formula_weight         317.10
_chemical_name_common            'disodium 4-nitrophenyl phosphate trihydrate'
_chemical_name_systematic
;
Disodium 4-nitrophenyl phosphate trihydrate
;
_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                90.00
_cell_angle_beta                 101.11(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.839(4)
_cell_length_b                   11.120(3)
_cell_length_c                   6.693(2)
_cell_measurement_reflns_used    9496
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      76.0
_cell_measurement_theta_min      4.79
_cell_volume                     1229.8(6)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2003)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics
'XP (Bruker, 1998) and DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type
'Oxford Xcalibur PX \k-geometry diffractometer with CCD Onyx camera'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            9754
_diffrn_reflns_theta_full        67.50
_diffrn_reflns_theta_max         76.00
_diffrn_reflns_theta_min         4.79
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    3.127
_exptl_absorpt_correction_T_max  0.933
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.0037(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2294
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0629P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                1834
_reflns_number_total             2294
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212662
_cod_database_fobs_code          2212662