<i>catena</i>-Poly[sodium-di-μ-aqua-sodium-bis[μ-2,2,2-trichloro-<i>N</i>-(dimorpholinophosphoryl)acetamide]]
Litsis, Olena O.; Ovchynnikov, Vladimir A.; Sliva, Tetyana Yu.; Konovalova, Irina S.; Amirkhanov, Vladimir M.; Acta Crystallographica Section E 66 (2010) m426–m427; doi:10.1107/S1600536810009670

data_2225607
_publ_section_title
;
 <i>catena</i>-Poly[sodium-di-\m-aqua-sodium-bis[\m-2,2,2-trichloro-<i>N</i>-(dimorpholinophosphoryl)acetamide]]
;
_journal_coeditor_code           JH2135
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m426
_journal_page_last               m427
_journal_paper_doi               10.1107/S1600536810009670
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Na (C10 H16 Cl3 N3 O4 P) (H2 O)]'
_chemical_formula_moiety         'C10 H18 Cl3 N3 Na O5 P'
_chemical_formula_sum            'C10 H18 Cl3 N3 Na O5 P'
_chemical_formula_weight         420.58
_chemical_name_systematic
;
<i>catena</i>-Poly[sodium-di-\m-aqua-sodium-bis[\m-2,2,2-trichloro-<i>N</i>-
(dimorpholinophosphoryl)acetamide]]
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.17(4)
_cell_angle_beta                 80.89(4)
_cell_angle_gamma                70.16(5)
_cell_formula_units_Z            2
_cell_length_a                   7.522(5)
_cell_length_b                   10.329(4)
_cell_length_c                   12.451(5)
_cell_measurement_reflns_used    2305
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      32.1440
_cell_measurement_theta_min      2.8917
_cell_volume                     897.3(8)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'XP in SHELXTL Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10258
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.97
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.9380
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.552
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0458
_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^)+(0.0695P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                3339
_reflns_number_total             5137
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            jh2135.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2023-05-16
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20 H36 Cl6 N6 Na2 O10 P2'
_cod_original_formula_weight         841.17
_cod_original_formula_moiety         'C20 H36 Cl6 N6 Na2 O10 P2'
_cod_original_formula_iupac          '[Na2 (C10 H16 Cl3 N3 O4 P)2 (H2 O)2]'
_cod_original_formula_units_Z            1
_cod_database_code               2225607
_cod_database_fobs_code          2225607