Disodium 4-nitrophenylphosphate hexahydrate
Matthew D. Zimmerman; Maksymilian Chruszcz; Marcin Cymborowski; Heping Zheng; Wladek Minor; Acta Crystallographica Section E 62 (2006) m884–m886; doi:10.1107/S160053680600941X

data_2208661
_publ_section_title
;
 Disodium 4-nitrophenylphosphate hexahydrate
;
_journal_coeditor_code           LH2015
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m884
_journal_page_last               m886
_journal_paper_doi               10.1107/S160053680600941X
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2Na +, C6 H4 N O6 P 2-, 6H2 O'
_chemical_formula_moiety         '2Na +, C6 H4 N O6 P 2-, 6H2 O'
_chemical_formula_sum            'C6 H16 N Na2 O12 P'
_chemical_formula_weight         371.15
_chemical_name_common
'4-nitrophenyl phosphate disodium hexahydrate'
_chemical_name_systematic
'disodium 4-nitrophenyl phosphate hexahydrate'
_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
_audit_block_code                sm
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method
'HKL2000-CIF automatic completion and interactive editing'
_cell_angle_alpha                90.000
_cell_angle_beta                 103.7080(10)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   19.0070(10)
_cell_length_b                   11.9820(10)
_cell_length_c                   13.4920(10)
_cell_measurement_reflns_used    130337
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      40.25
_cell_measurement_theta_min      2.03
_cell_volume                     2985.2(4)
_computing_cell_refinement       HKL-2000
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 1997)'
_computing_data_reduction        HKL-2000
_computing_molecular_graphics    HKL-2000
_computing_publication_material
;
HKL-2000 and
Ortep-3 or ORTEPIII? (Burnett & Johnson, 1996; Farrugia, 1997)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 1997) and HKL-2000
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 1990) and HKL-2000
;
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device       'oscillation camera'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans with \c offset'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            130337
_diffrn_reflns_theta_full        40.25
_diffrn_reflns_theta_max         40.25
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Otwinowski <i>et al.</i>,  2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.881
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         18300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0727P)^2^+0.9368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1464
_reflns_number_gt                12628
_reflns_number_observed          18300
_reflns_number_total             18300
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2015.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208661