<i>catena</i>-Poly[[aqua(ethyl anilinophosphonato-κ<i>O</i>)sodium(I)]-di-μ-aqua]
Fu, Zhiyong; Bai, Shuqiong; Acta Crystallographica Section E 64 (2008) m1161–; doi:10.1107/S1600536808025233

data_2219344
_publ_section_title
;
 <i>catena</i>-Poly[[aqua(ethyl
 anilinophosphonato-\k<i>O</i>)sodium(I)]-di-\m-aqua]
;
_journal_coeditor_code           HB2768
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1161
_journal_paper_doi               10.1107/S1600536808025233
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Na (C8 H11 N O3 P) (H2 O)3]'
_chemical_formula_moiety         'C8 H17 N Na O6 P'
_chemical_formula_sum            'C8 H17 N Na O6 P'
_chemical_formula_weight         277.19
_chemical_name_systematic
;
catena-Poly[[aqua(ethyl anilinophosphonato-\kO)sodium(I)]-di-\m-aqua]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.37(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.332(4)
_cell_length_b                   5.2591(11)
_cell_length_c                   14.009(3)
_cell_measurement_reflns_used    3993
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      4.05
_cell_volume                     1256.1(5)
_computing_cell_refinement       'SAINT (Siemens, 1994)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1994)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Siemens SMART CCD'
_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  0.0238
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3993
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.05
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.246
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0341P)^2^+0.4043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                1716
_reflns_number_total             2145
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2768.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219344
_cod_database_fobs_code          2219344