Poly[[μ-bis(4-nitrophenyl) phosphato-κ^2^<i>O</i>,<i>O</i>']sodium]
Gerus, Aleksandra; Lis, Tadeusz; Acta Crystallographica Section E 69 (2013) m464–m465; doi:10.1107/S1600536813019260

data_2238444
_publ_section_title
;
 Poly[[\m-bis(4-nitrophenyl) phosphato-\k^2^<i>O</i>,<i>O</i>']sodium]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m464
_journal_page_last               m465
_journal_paper_doi               10.1107/S1600536813019260
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Na (C12 H8 N2 O8 P)]'
_chemical_formula_moiety         'C12 H8 N2 Na O8 P'
_chemical_formula_sum            'C12 H8 N2 Na O8 P'
_chemical_formula_weight         362.16
_chemical_name_common            'Bis(p-nitrophenyl) phosphate sodium salt'
_chemical_name_systematic
;
Poly[[\m-bis(4-nitrophenyl) phosphato-\k^2^<i>O</i>,<i>O</i>']sodium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.93(3)
_cell_angle_beta                 105.83(3)
_cell_angle_gamma                106.38(3)
_cell_formula_units_Z            2
_cell_length_a                   6.963(2)
_cell_length_b                   9.844(3)
_cell_length_c                   11.213(3)
_cell_measurement_reflns_used    8925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.4966
_cell_measurement_theta_min      3.1494
_cell_volume                     666.1(4)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Agilent Xcalibur (Onyx with CCD camera)'
_diffrn_measurement_method       '\w and \p scans'
_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  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13418
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         37.59
_diffrn_reflns_theta_min         3.16
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.291
_exptl_absorpt_correction_T_max  0.9309
_exptl_absorpt_correction_T_min  0.9179
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2011)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0300
_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^)+(0.0486P)^2^+0.1337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                5542
_reflns_number_total             6748
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2751.cif
_cod_data_source_block           I
_cod_original_cell_volume        666.1(3)
_cod_database_code               2238444
_cod_database_fobs_code          2238444